mesmer-input.txt - ¼ÇÊÂ±¾

Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2016 Mesmer Input Files mesmer-input.txt ******************************************* CH3OCH2OO <?xml version="1.0" encoding="utf-8"?> <?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer" xmlns:xsi="http://www.w3.org/2001/xmlschema-instance"> <me:title>ch3och2_o2_with_internal_rotations</me:title> <moleculelist> <molecule id="o2" description="oxygen"> <scalar units="kj/mol">0.0</scalar> 1.597738 1770.2010 <scalar units="amu">32</scalar> <scalar>3</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="no" description="nitrogen"> <scalar units="kj/mol">0.0</scalar> 1.875414685 2074.7931 第 1 页

<scalar units="amu">30</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ch3och2" description="radical"> <scalar units="kj/mol">0</scalar> 1.590988519 0.361313349 0.313224621 180.2479 290.5574 444.3161 585.9479 1006.8570 1148.2030 1182.9000 1268.2200 1324.3820 1465.3290 1503.5930 1507.1000 1516.8220 3036.3100 3100.8430 3135.9670 3168.7300 3281.3070 <scalar units="amu">45</scalar> <property dictref="me:epsilon"> 第 2 页

<scalar>373</scalar> <property dictref="me:sigma"> <scalar>4.73</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod name="classicalrotors"/> <molecule id="ch3och2oo" description="roo"> <atomarray> <atom id="a1" elementtype="c" x3="-0.914308" y3="0.540811" z3="-0.435651"/> <atom id="a2" elementtype="o" x3="-0.290166" y3="-0.673833" z3="-0.397205"/> <atom id="a3" elementtype="o" x3="0.037170" y3="1.623803" z3="-0.303507"/> <atom id="a4" elementtype="o" spinmultiplicity="2" x3="0.207445" y3="1.957757" z3="0.941003"/> <atom id="a5" elementtype="c" x3="0.211860" y3="-1.041661" z3="0.877854"/> <atom id="a6" elementtype="h" x3="-1.639485" y3="0.675870" z3="0.371212"/> <atom id="a7" elementtype="h" x3="-1.348760" y3="0.668478" z3="-1.423591"/> <atom id="a8" elementtype="h" x3="0.510674" y3="-2.083115" z3="0.803973"/> <atom id="a9" elementtype="h" x3="-0.561814" y3="-0.929918" z3="1.641627"/> <atom id="a10" elementtype="h" x3="1.073009" y3="-0.431121" z3="1.151755"/> </atomarray> <bondarray> <bond atomrefs2="a7 a1" order="1"/> <bond atomrefs2="a1 a2" order="1"/> <bond id="b1" atomrefs2="a1 a3" order="1"/> <bond atomrefs2="a1 a6" order="1"/> <bond id="b2" atomrefs2="a2 a5" order="1"/> <bond atomrefs2="a3 a4" order="1"/> <bond atomrefs2="a8 a5" order="1"/> <bond atomrefs2="a5 a10" order="1"/> <bond atomrefs2="a5 a9" order="1"/> </bondarray> <scalar units="kj/mol">-145.0</scalar> 0.325453424 0.137159785 0.106390236 214.8518 第 3 页

398.6693 474.5316 604.6601 919.4032 993.3748 1137.8660 1182.2540 1203.4900 1263.1670 1291.1490 1343.3430 1424.3930 1477.0400 1493.6760 1506.9690 1520.7800 3043.6200 3082.8600 3117.8830 3162.0370 3183.4200 <scalar units="amu">77</scalar> <property dictref="me:eletronicexcitation"> 0 <property dictref="me:epsilon"> <scalar>373</scalar> <property dictref="me:sigma"> <scalar>6.07</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod name="classicalrotors"/> <me:extradoscmethod xsi:type="me:hinderedrotorqm1d"> <me:bondref>b1</me:bondref> <me:hinderedrotorpotential format="numerical" units="kj/mol" expansionsize="7" scale="1" UseSineTerms="yes"> <me:potentialpoint angle= "0.0" potential= "14.1334" /> <me:potentialpoint angle= "10.0" potential= "13.2162" /> <me:potentialpoint angle= "20.0" potential= "11.6421" /> <me:potentialpoint angle= "30.0" potential= "9.6274" /> <me:potentialpoint angle= "40.0" potential= "7.6480" /> <me:potentialpoint angle= "50.0" potential= "5.7252" /> <me:potentialpoint angle= "60.0" potential= "4.1568" /> <me:potentialpoint angle= "70.0" potential= "3.2440" /> <me:potentialpoint angle= "80.0" potential= "3.3164" /> 第 4 页

<me:potentialpoint angle= "90.0" potential= "4.2725" /> <me:potentialpoint angle= "100.0" potential= "5.5832" /> <me:potentialpoint angle= "110.0" potential= "7.1123" /> <me:potentialpoint angle= "120.0" potential= "7.9283" /> <me:potentialpoint angle= "130.0" potential= "8.2733" /> <me:potentialpoint angle= "140.0" potential= "8.0165" /> <me:potentialpoint angle= "150.0" potential= "7.1359" /> <me:potentialpoint angle= "160.0" potential= "5.9852" /> <me:potentialpoint angle= "170.0" potential= "4.8809" /> <me:potentialpoint angle= "180.0" potential= "4.1512" /> <me:potentialpoint angle= "190.0" potential= "3.8985" /> <me:potentialpoint angle= "200.0" potential= "4.0402" /> <me:potentialpoint angle= "210.0" potential= "4.2240" /> <me:potentialpoint angle= "220.0" potential= "4.1973" /> <me:potentialpoint angle= "230.0" potential= "3.7980" /> <me:potentialpoint angle= "240.0" potential= "2.8950" /> <me:potentialpoint angle= "250.0" potential= "1.6915" /> <me:potentialpoint angle= "260.0" potential= "0.4901" /> <me:potentialpoint angle= "270.0" potential= "0.0" /> <me:potentialpoint angle= "280.0" potential= "0.7919" /> <me:potentialpoint angle= "290.0" potential= "2.7001" /> <me:potentialpoint angle= "300.0" potential= "5.1737" /> <me:potentialpoint angle= "310.0" potential= "7.6800" /> <me:potentialpoint angle= "320.0" potential= "10.1040" /> <me:potentialpoint angle= "330.0" potential= "13.8251" /> <me:potentialpoint angle= "340.0" potential= "13.6838" /> <me:potentialpoint angle= "350.0" potential= "14.2930" /> <me:potentialpoint angle= "360.0" potential= "14.1334" /> </me:hinderedrotorpotential> <me:periodicity>1</me:periodicity> </me:extradoscmethod> <me:extradoscmethod xsi:type="me:hinderedrotorqm1d"> <me:bondref>b2</me:bondref> <me:hinderedrotorpotential format="analytical" units="kj/mol"> <me:potentialpoint index="0" coefficient="3.89" /> <me:potentialpoint index="3" coefficient="-3.89" /> </me:hinderedrotorpotential> <me:periodicity>3</me:periodicity> </me:extradoscmethod> <molecule id="ch2och2ooh"> <scalar units="kj/mol">-105.5</scalar> 0.343345605 0.125450032 0.114002935 第 5 页

83.6909 200.4650 277.9852 315.1313 371.9879 480.7373 533.4745 669.1102 966.8152 1006.5010 1123.5130 1137.5360 1234.6950 1276.1530 1332.2140 1431.2720 1443.5390 1481.8310 1508.7240 3087.7050 3159.5390 3169.4050 3301.8900 3797.4600 <scalar units="amu">77</scalar> <property dictref="me:epsilon"> <scalar>373</scalar> <property dictref="me:sigma"> <scalar>6.07</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h_shift"> <scalar units="kj/mol">-59.3</scalar> 0.290444891 第 6 页

0.177124954 0.12193341 259.9200 415.9508 480.6133 495.0158 599.3272 710.1579 966.2378 1011.7750 1089.3470 1143.2910 1162.6650 1219.3700 1222.5620 1275.7930 1320.9710 1411.3090 1484.8020 1504.5240 1670.8700 3067.0520 3075.9860 3187.9590 3220.3200 <scalar units="amu">77</scalar> <property dictref="me:imfreqs"> <scalar units="cm-1">1868.4</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ooch2och2ooh"> <scalar units="kj/mol">-250</scalar> 第 7 页

0.157444374 0.070631983 0.054923849 81.9261 105.0616 155.0602 226.9255 314.251 372.3583 424.2656 456.0055 528.59 682.9059 963.6882 981.4374 1018.727 1106.512 1134.017 1184.574 1234.109 1289.467 1314.044 1330.885 1411.263 1439.189 1462.25 1490.188 1517.613 3090.145 3096.316 3170.854 3180.728 3779.973 <scalar units="amu">109</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ch3och2o"> 第 8 页

<scalar units="kj/mol">-300</scalar> 0.671364352 0.212764494 0.180484351 145.6126 209.068 365.3598 613.4597 809.2092 976.2433 1077.506 1150.24 1185.712 1225.023 1270.586 1352.573 1398.154 1484.292 1500.532 1520.514 2899.05 3026.579 3030.3 3104.304 3157.224 <scalar units="amu">61</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="n2"> <atom elementtype="he" /> <property dictref="me:epsilon"> <scalar>48.0</scalar> 第 9 页

<property dictref="me:sigma"> <scalar>3.9</scalar> <scalar units="amu">28.0</scalar> </moleculelist> <reactionlist> <reaction id="r_oo"> <reactant> <molecule ref="ch3och2" role="deficientreactant" /> </reactant> <reactant> <molecule ref="o2" role="excessreactant" /> </reactant> <product> <molecule ref="ch3och2oo" role="modelled" /> </product> <me:mcrcmethod xsi:type="me:mesmerilt"> <me:preexponential units="cm3molecule-1s-1">6.00e-12</me:preexponential> <me:activationenergy units="kj/mol">0.0</me:activationenergy> <me:tinfinity>298.0</me:tinfinity> <me:ninfinity>0.00000000001</me:ninfinity> </me:mcrcmethod> <me:excessreactantconc>5e18</me:excessreactantconc> </reaction> <reaction id="h_shift"> <reactant> <molecule ref="ch3och2oo" role="modelled" /> </reactant> <product> <molecule ref="ch2och2ooh" role="modelled" /> </product> <me:transitionstate> <molecule ref="ts_h_shift" role="transitionstate" /> </me:transitionstate> <me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> <reaction id="ch2och2ooh_ooch2och2ooh"> <reactant> <molecule ref="ch2och2ooh" role="modelled" /> </reactant> <reactant> <molecule ref="o2" role="excessreactant" /> </reactant> <product> <molecule ref="ooch2och2ooh" role="sink" /> </product> <me:mcrcmethod name="simplebimolecularsink"/> <me:bimolecularlossratecoefficient>6.00e-12</me:bimolecularlossratecoefficient> <me:excessreactantconc>5e18</me:excessreactantconc> </reaction> 第 10 页

<reaction id="ch3och2oo_ch3ooch2o"> <reactant> <molecule ref="ch3och2oo" role="modelled" /> </reactant> <product> <molecule ref="ch3och2o" role="sink" /> </product> <me:mcrcmethod xsi:type ="me:mesmerilt"> <me:preexponential units="s-1">0.0001</me:preexponential> <me:activationenergy units="kj/mol">0.0</me:activationenergy> <me:tinfinity>298.0</me:tinfinity> <me:ninfinity>0.00000001</me:ninfinity> </me:mcrcmethod> </reaction> </reactionlist> <me:conditions> <me:bathgas>n2</me:bathgas> <me:pts> <me:ptpair units="torr" P="760.0" T="233.0" /> <me:ptpair units="torr" P="760.0" T="243.0" /> <me:ptpair units="torr" P="760.0" T="253.0" /> <me:ptpair units="torr" P="760.0" T="263.0" /> <me:ptpair units="torr" P="760.0" T="273.0" /> <me:ptpair units="torr" P="760.0" T="283.0" /> <me:ptpair units="torr" P="760.0" T="293.0" /> <me:ptpair units="torr" P="760.0" T="298.0" /> <me:ptpair units="torr" P="760.0" T="303.0" /> <me:ptpair units="torr" P="760.0" T="313.0" /> <me:ptpair units="torr" P="760.0" T="323.0" /> <me:ptpair units="torr" P="760.0" T="333.0" /> </me:pts> <me:initialpopulation> <me:molecule ref="ch3och2" population="1.0" /> </me:initialpopulation> </me:conditions> <me:modelparameters>  <me:grainsize units="cm-1">50</me:grainsize>   <me:energyabovethetophill>25.0</me:energyabovethetophill> <me:automaticallysetmaxene>1.0e-09</me:automaticallysetmaxene> </me:modelparameters> <me:control> <me:printspeciesprofile /> <me:testrateconstants /> <me:eigenvalues>10</me:eigenvalues> </me:control> </me:mesmer> ******************************************* HOOCH2OCH2OO <?xml version="1.0" encoding="utf-8"?> 第 11 页

<?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer" xmlns:xsi="http://www.w3.org/2001/xmlschema-instance"> <me:title>h-shift in OOCH2OCH2OH</me:title> <moleculelist> <molecule id="q2oo"> <scalar units="kj/mol">0.0</scalar> 0.190750 0.104448 0.073688 86.8670 113.6269 190.9687 374.0242 429.5281 491.7337 556.1609 620.1571 890.0228 968.3785 1061.4826 1154.5877 1159.3329 1206.0769 1295.0611 1318.7591 1348.5231 1403.7202 1433.4829 1462.1099 1494.8781 1524.8097 3050.9384 3086.2677 3163.4672 3181.3714 3859.9650 第 12 页

<scalar units="amu">93.01878</scalar> <property dictref="me:epsilon"> <scalar>600.0</scalar> <property dictref="me:sigma"> <scalar>5.6</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h_shift"> <scalar units="kj/mol">74.6</scalar> 0.225972 0.091518 0.072834 116.9832 230.2992 376.0804 428.9020 450.6814 509.9408 534.6098 695.4711 990.6678 1001.0533 1061.7271 1108.6146 1148.5009 1201.5196 1219.1640 1300.4416 1319.7670 1352.6175 第 13 页

1402.3178 1432.2788 1504.0727 1678.7658 3079.5749 3084.1211 3183.6803 3867.4440 <scalar units="amu">93.01878</scalar> <property dictref="me:imfreqs"> <scalar units="cm-1">1743.3308</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="product"> <scalar units="kj/mol">35.0</scalar> 0.157444374 0.070631983 0.054923849 81.9261 105.0616 155.0602 226.9255 314.251 372.3583 424.2656 456.0055 528.59 682.9059 963.6882 981.4374 1018.727 1106.512 第 14 页

1134.017 1184.574 1234.109 1289.467 1314.044 1330.885 1411.263 1439.189 1462.25 1490.188 1517.613 3090.145 3096.316 3170.854 3180.728 3779.973 <scalar units="amu">109</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="n2"> <atom elementtype="n2" /> <property dictref="me:epsilon"> <scalar>48.0</scalar> <property dictref="me:sigma"> <scalar>3.9</scalar> <scalar units="amu">28.0</scalar> </moleculelist> <reactionlist> <reaction id="h_shift"> <reactant> <molecule ref="q2oo" role="modelled" /> </reactant> <product> <molecule ref="product" role="sink" /> </product> <me:transitionstate> <molecule ref="ts_h_shift" role="transitionstate" /> </me:transitionstate> <me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> 第 15 页

</reactionlist> <me:conditions> <me:bathgas>n2</me:bathgas> <me:pts> <me:ptpair units="torr" P="760.0" T="233.0" /> <me:ptpair units="torr" P="760.0" T="243.0" /> <me:ptpair units="torr" P="760.0" T="253.0" /> <me:ptpair units="torr" P="760.0" T="263.0" /> <me:ptpair units="torr" P="760.0" T="273.0" /> <me:ptpair units="torr" P="760.0" T="283.0" /> <me:ptpair units="torr" P="760.0" T="293.0" /> <me:ptpair units="torr" P="760.0" T="298.0" /> <me:ptpair units="torr" P="760.0" T="303.0" /> <me:ptpair units="torr" P="760.0" T="313.0" /> <me:ptpair units="torr" P="760.0" T="323.0" /> <me:ptpair units="torr" P="760.0" T="333.0" /> <me:ptpair units="torr" P="760.0" T="343.0" /> </me:pts> <me:initialpopulation> <me:molecule ref="q2oo" population="1.0" /> </me:initialpopulation> </me:conditions> <me:modelparameters>  <me:grainsize units="cm-1">50</me:grainsize>   <me:energyabovethetophill>30.0</me:energyabovethetophill> <me:automaticallysetmaxene>1.0e-09</me:automaticallysetmaxene> </me:modelparameters> <me:control> <me:printspeciesprofile /> <me:testrateconstants /> <me:eigenvalues>10</me:eigenvalues> </me:control> </me:mesmer> ******************************************* CH3CH2OCH(OO)CH3 <?xml version="1.0" encoding="utf-8"?> <?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer" xmlns:xsi="http://www.w3.org/2001/xmlschema-instance"> <me:title>deeyl + O2 With Internal Rotation</me:title> <moleculelist> <molecule id="o2" description="oxygen"> <scalar units="kj/mol">0.0</scalar> 第 16 页

1.597738 1770.2010 <scalar units="amu">32</scalar> <scalar>3</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="r2oo" description="roo"> <atomarray> <atom id="a1" elementtype="c" x3="-3.001113" y3="0.007075" z3="-0.136351"/> <atom id="a2" elementtype="h" x3="-3.742364" y3="0.757078" z3="0.136000"/> <atom id="a3" elementtype="h" x3="-3.239661" y3="-0.922953" z3="0.377072"/> <atom id="a4" elementtype="h" x3="-3.061103" y3="-0.165124" z3="-1.209729"/> <atom id="a5" elementtype="c" x3="1.426332" y3="-1.540335" z3="-0.079832"/> <atom id="a6" elementtype="h" x3="1.384326" y3="-1.705879" z3="-1.154851"/> <atom id="a7" elementtype="h" x3="2.460233" y3="-1.392030" z3="0.223036"/> <atom id="a8" elementtype="h" x3="1.020195" y3="-2.412006" z3="0.427726"/> <atom id="a9" elementtype="o" x3="-0.689584" y3="-0.521029" z3="-0.155260"/> <atom id="a10" elementtype="c" x3="-1.618296" y3="0.484064" z3="0.239414"/> <atom id="a11" elementtype="h" x3="-1.377295" y3="1.423935" z3="-0.262340"/> <atom id="a12" elementtype="h" x3="-1.530183" y3="0.649524" z3="1.318176"/> <atom id="a13" elementtype="c" x3="0.601033" y3="-0.333135" z3="0.270254"/> <atom id="a14" elementtype="h" x3="0.646392" y3="-0.048026" z3="1.325648"/> <atom id="a15" elementtype="o" x3="1.193274" y3="0.794453" z3="-0.444847"/> <atom id="a16" elementtype="o" spinmultiplicity="2" x3="1.023183" y3="1.914821" z3="0.187240"/> </atomarray> <bondarray> <bond atomrefs2="a4 a1" order="1"/> <bond atomrefs2="a6 a5" order="1"/> <bond atomrefs2="a15 a16" order="1"/> <bond id="b1" atomrefs2="a15 a13" order="1"/> <bond atomrefs2="a11 a10" order="1"/> <bond atomrefs2="a9 a10" order="1"/> <bond atomrefs2="a9 a13" order="1"/> <bond atomrefs2="a1 a2" order="1"/> <bond atomrefs2="a1 a10" order="1"/> <bond atomrefs2="a1 a3" order="1"/> <bond atomrefs2="a5 a7" order="1"/> <bond atomrefs2="a5 a13" order="1"/> <bond atomrefs2="a5 a8" order="1"/> <bond atomrefs2="a10 a12" order="1"/> <bond atomrefs2="a13 a14" order="1"/> 第 17 页

</bondarray> <scalar units="kj/mol"> -157.6</scalar> 0.128780 0.061499 0.044368 71.7301 121.2364 187.5063 193.7338 244.2257 309.8345 383.5848 434.3606 564.6068 573.5548 825.5156 838.4426 883.1230 978.9133 1082.0757 1111.4718 1149.1391 1183.4632 1196.4912 1232.5739 1302.3129 1314.6608 1367.8583 1384.5968 1410.1447 1424.9672 1459.7787 1484.7027 1487.3435 1493.8855 1506.9663 1531.6426 3039.0902 3060.0719 3069.8457 3087.2472 第 18 页

3090.4208 3136.3489 3143.0042 3155.2943 3157.8574 <scalar units="amu">105.05517</scalar> <property dictref="me:eletronicexcitation"> 0 <property dictref="me:epsilon"> <scalar>504.0</scalar> <property dictref="me:sigma"> <scalar>6.2</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod name="classicalrotors"/> <me:extradoscmethod xsi:type="me:hinderedrotorqm1d"> <me:bondref>b1</me:bondref> <me:hinderedrotorpotential format="numerical" units="kj/mol" expansionsize="7" scale="1" UseSineTerms="yes"> <me:potentialpoint angle= "0.0" potential= "12.6805" /> <me:potentialpoint angle= "10.0" potential= "12.8228" /> <me:potentialpoint angle= "20.0" potential= "12.3150" /> <me:potentialpoint angle= "30.0" potential= "11.4466" /> <me:potentialpoint angle= "40.0" potential= "9.8321" /> <me:potentialpoint angle= "50.0" potential= "7.8070" /> <me:potentialpoint angle= "60.0" potential= "5.2436" /> <me:potentialpoint angle= "70.0" potential= "2.7537" /> <me:potentialpoint angle= "80.0" potential= "0.8374" /> <me:potentialpoint angle= "90.0" potential= "0.0" /> <me:potentialpoint angle= "100.0" potential= "0.3168" /> <me:potentialpoint angle= "110.0" potential= "1.2399" /> <me:potentialpoint angle= "120.0" potential= "2.0936" /> <me:potentialpoint angle= "130.0" potential= "2.3845" /> <me:potentialpoint angle= "140.0" potential= "2.1384" /> <me:potentialpoint angle= "150.0" potential= "1.4814" /> <me:potentialpoint angle= "160.0" potential= "0.9826" /> <me:potentialpoint angle= "170.0" potential= "1.2000" /> <me:potentialpoint angle= "180.0" potential= "2.6365" /> <me:potentialpoint angle= "190.0" potential= "5.057" /> <me:potentialpoint angle= "200.0" potential= "7.7447" /> <me:potentialpoint angle= "210.0" potential= "10.098" /> <me:potentialpoint angle= "220.0" potential= "11.7244" /> <me:potentialpoint angle= "230.0" potential= "12.5258" /> <me:potentialpoint angle= "240.0" potential= "12.424" /> 第 19 页

<me:potentialpoint angle= "250.0" potential= "11.4274" /> <me:potentialpoint angle= "260.0" potential= "9.8465" /> <me:potentialpoint angle= "270.0" potential= "7.6938" /> <me:potentialpoint angle= "280.0" potential= "5.6746" /> <me:potentialpoint angle= "290.0" potential= "4.1706" /> <me:potentialpoint angle= "300.0" potential= "3.5347" /> <me:potentialpoint angle= "310.0" potential= "4.1744" /> <me:potentialpoint angle= "320.0" potential= "5.9037" /> <me:potentialpoint angle= "330.0" potential= "8.1314" /> <me:potentialpoint angle= "340.0" potential= "10.2886" /> <me:potentialpoint angle= "350.0" potential= "13.3123" /> <me:potentialpoint angle= "360.0" potential= "12.6805" /> </me:hinderedrotorpotential> <me:periodicity>1</me:periodicity> </me:extradoscmethod> <molecule id="q2ooh"> <scalar units="kj/mol">-120.4</scalar> 0.125404 0.062641 0.044540 86.4410 108.9853 162.4969 193.9082 202.7631 214.5025 295.5356 376.3687 387.0963 437.5673 562.4603 612.1208 647.5250 878.2801 907.4239 992.2094 1030.4092 1058.6802 1131.3668 1138.2802 第 20 页

1179.1487 1203.8063 1263.5924 1374.1457 1375.0821 1404.1305 1425.3855 1445.4602 1457.1092 1471.8306 1488.0610 1493.7136 1498.1220 3004.1078 3072.9646 3084.9000 3088.2110 3137.6858 3156.4185 3162.9007 3172.1269 3772.5353 <scalar units="amu">105.05517</scalar> <property dictref="me:epsilon"> <scalar>504.0</scalar> <property dictref="me:sigma"> <scalar>6.2</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h_shift"> <scalar units="kj/mol">-82.5</scalar> 0.135017 0.068153 0.049538 第 21 页

126.7410 178.5226 211.7029 216.9508 287.2305 321.7896 419.1738 473.0825 502.3432 572.9773 633.3922 860.1020 882.7649 901.1426 977.1351 1083.4926 1112.3210 1141.8928 1156.2423 1174.7304 1197.7811 1230.4898 1288.3172 1358.3962 1381.3022 1400.0735 1423.1998 1450.3595 1485.8031 1490.9374 1493.1370 1496.3652 1660.9617 3052.5649 3067.9138 3076.2126 3082.2962 3123.4977 3154.3583 3160.6567 3164.5471 <scalar units="amu">105.05517</scalar> <property dictref="me:imfreqs"> 第 22 页

<scalar units="cm-1">1848.6033</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ooq2ooh"> <scalar units="kj/mol">-250</scalar> 0.157444374 0.070631983 0.054923849 81.9261 105.0616 155.0602 226.9255 314.251 372.3583 424.2656 456.0055 528.59 682.9059 963.6882 981.4374 1018.727 1106.512 1134.017 1184.574 1234.109 1289.467 1314.044 1330.885 1411.263 1439.189 1462.25 1490.188 1517.613 3090.145 3096.316 3170.854 3180.728 3779.973 第 23 页

<scalar units="amu">109</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="n2"> <atom elementtype="n2" /> <property dictref="me:epsilon"> <scalar>48.0</scalar> <property dictref="me:sigma"> <scalar>3.9</scalar> <scalar units="amu">28.0</scalar> </moleculelist> <reactionlist> <reaction id="h_shift" reversible="true"> <reactant> <molecule ref="r2oo" role="modelled" /> </reactant> <product> <molecule ref="q2ooh" role="modelled" /> </product> <me:transitionstate> <molecule ref="ts_h_shift" role="transitionstate" /> </me:transitionstate> <me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> <reaction id="q2ooh_o2"> <reactant> <molecule ref="q2ooh" role="modelled" /> </reactant> <reactant> <molecule ref="o2" role="excessreactant" /> </reactant> <product> <molecule ref="ooq2ooh" role="sink" /> </product> <me:mcrcmethod name="simplebimolecularsink"/> <me:bimolecularlossratecoefficient>6.00e-12</me:bimolecularlossratecoefficient> <me:excessreactantconc>5e18</me:excessreactantconc> </reaction> </reactionlist> <me:conditions> 第 24 页

<me:bathgas>n2</me:bathgas> <me:pts> <me:ptpair units="torr" P="760.0" T="253.0" /> <me:ptpair units="torr" P="760.0" T="243.0" /> <me:ptpair units="torr" P="760.0" T="233.0" /> </me:pts> <me:initialpopulation> <me:molecule ref="r2oo" population="1.0" /> </me:initialpopulation> </me:conditions> <me:modelparameters>  <me:grainsize units="cm-1">50</me:grainsize>   <me:energyabovethetophill>30.0</me:energyabovethetophill> <me:automaticallysetmaxene>1.0e-09</me:automaticallysetmaxene> </me:modelparameters> <me:control> <me:printspeciesprofile /> <me:testrateconstants /> <me:eigenvalues>10</me:eigenvalues> </me:control> </me:mesmer> ******************************************* CH3CH(OO)OCH(OOH)CH3 #1 <?xml version="1.0" encoding="utf-8"?> <?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer" xmlns:xsi="http://www.w3.org/2001/xmlschema-instance"> <me:title>h-shift in CH3CH(OOH)OCH(OO)CH3</me:title> <moleculelist> <molecule id="q2oo"> <scalar units="kj/mol">0.0</scalar> 0.072562 0.041388 0.030294 第 25 页

61.3285 66.1563 138.5893 163.1465 200.1488 213.0966 216.2125 281.1213 297.7229 328.0291 372.8364 421.9599 506.9125 553.6286 582.9660 644.4987 842.3787 878.4184 921.6195 996.7873 1055.4422 1090.7816 1143.9527 1145.6195 1181.8326 1217.6162 1226.3336 1308.6640 1362.5830 1363.6281 1384.9361 1418.1962 1422.8691 1431.7546 1464.4158 1490.2161 1490.8329 1495.8729 1498.5222 3079.2633 3079.7644 3106.1934 3114.9029 3163.7431 3164.0615 3166.6305 3169.5862 3829.0399 <scalar units="amu">137.04500</scalar> 第 26 页

<property dictref="me:epsilon"> <scalar>600.0</scalar> <property dictref="me:sigma"> <scalar>6.5</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h_shift1"> <scalar units="kj/mol">76.7</scalar> 0.084459 0.039141 0.034560 81.7345 122.1289 163.5712 211.8687 213.5723 242.2601 302.7320 315.3763 337.2521 379.2539 439.2531 444.7995 547.0995 567.8891 621.4907 669.4377 873.7360 903.6221 924.0003 1009.3175 1061.2773 1074.1225 第 27 页

1104.9079 1131.5732 1162.3505 1188.7396 1237.3200 1302.2385 1319.9990 1385.2973 1393.5731 1411.1674 1444.3133 1447.5203 1483.9622 1488.7422 1489.4446 1498.6554 1656.2248 3056.9781 3081.1373 3125.1529 3142.3065 3165.1967 3170.5930 3180.3615 3784.7279 <scalar units="amu">137.04500</scalar> <property dictref="me:imfreqs"> <scalar units="cm-1">1799.1578</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h_shift2"> <scalar units="kj/mol">79.5</scalar> 0.072372 0.040848 0.038706 第 28 页

90.4189 91.9808 170.6601 189.6532 221.4629 247.6567 249.1933 277.9175 313.5042 379.5250 404.6801 480.4192 556.9841 561.7434 606.9626 684.5332 868.7816 902.5095 930.7396 982.8989 1054.9003 1072.1275 1102.7393 1132.3998 1159.8253 1188.0102 1199.1080 1240.2886 1270.5432 1384.4133 1391.6581 1410.5368 1432.5497 1441.2263 1486.6613 1488.1238 1494.3665 1498.1785 1683.2745 3062.4874 3080.6745 3125.9381 3141.2057 3162.9165 3170.0422 3173.2205 3808.9905 <scalar units="amu">137.04500</scalar> 第 29 页

<property dictref="me:imfreqs"> <scalar units="cm-1">1877.94</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="product"> <scalar units="kj/mol">43.9</scalar> 0.072562 0.041388 0.030294 61.3285 66.1563 138.5893 163.1465 200.1488 213.0966 216.2125 281.1213 297.7229 328.0291 372.8364 421.9599 506.9125 553.6286 582.9660 644.4987 842.3787 878.4184 921.6195 996.7873 1055.4422 1090.7816 1143.9527 1145.6195 1181.8326 1217.6162 1226.3336 1308.6640 第 30 页

1362.5830 1363.6281 1384.9361 1418.1962 1422.8691 1431.7546 1464.4158 1490.2161 1490.8329 1495.8729 1498.5222 3079.2633 3079.7644 3106.1934 3114.9029 3163.7431 3164.0615 3166.6305 3169.5862 3829.0399 <scalar units="amu">137.04500</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="n2"> <atom elementtype="n2" /> <property dictref="me:epsilon"> <scalar>48.0</scalar> <property dictref="me:sigma"> <scalar>3.9</scalar> <scalar units="amu">28.0</scalar> </moleculelist> <reactionlist> <reaction id="h_shift2"> <reactant> <molecule ref="q2oo" role="modelled" /> </reactant> <product> <molecule ref="product" role="sink" /> </product> <me:transitionstate> <molecule ref="ts_h_shift2" role="transitionstate" /> 第 31 页

</me:transitionstate> <me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> <reaction id="h_shift1"> <reactant> <molecule ref="q2oo" role="modelled" /> </reactant> <product> <molecule ref="product" role="sink" /> </product> <me:transitionstate> <molecule ref="ts_h_shift1" role="transitionstate" /> </me:transitionstate> <me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> </reactionlist> <me:conditions> <me:bathgas>n2</me:bathgas> <me:pts> <me:ptpair units="torr" P="760.0" T="233.0" /> <me:ptpair units="torr" P="760.0" T="243.0" /> <me:ptpair units="torr" P="760.0" T="253.0" /> <me:ptpair units="torr" P="760.0" T="263.0" /> <me:ptpair units="torr" P="760.0" T="273.0" /> <me:ptpair units="torr" P="760.0" T="283.0" /> <me:ptpair units="torr" P="760.0" T="293.0" /> <me:ptpair units="torr" P="760.0" T="298.0" /> <me:ptpair units="torr" P="760.0" T="303.0" /> <me:ptpair units="torr" P="760.0" T="313.0" /> <me:ptpair units="torr" P="760.0" T="323.0" /> <me:ptpair units="torr" P="760.0" T="333.0" /> <me:ptpair units="torr" P="760.0" T="343.0" /> </me:pts> <me:initialpopulation> <me:molecule ref="q2oo" population="1.0" /> </me:initialpopulation> </me:conditions> <me:modelparameters>  <me:grainsize units="cm-1">50</me:grainsize>   <me:energyabovethetophill>30.0</me:energyabovethetophill> <me:automaticallysetmaxene>1.0e-09</me:automaticallysetmaxene> </me:modelparameters> <me:control> <me:printspeciesprofile /> <me:testrateconstants /> <me:eigenvalues>10</me:eigenvalues> </me:control> </me:mesmer> 第 32 页

******************************************* CH3CH(O)OCH(OOH)CH3 #1 <?xml version="1.0" encoding="utf-8"?> <?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer" xmlns:xsi="http://www.w3.org/2001/xmlschema-instance"> <me:title>ch3ch(ooh)och(o)(ch3) C1 H-Shift and CH3-Elimination</me:title> <moleculelist> <molecule id="oq2ooh"> <scalar units="kj/mol">0.0</scalar> 0.113080 0.051536 0.040002 81.3213 147.7321 186.0401 190.0578 224.2439 233.0967 291.8222 337.5275 412.4554 419.9181 504.4320 541.0542 628.9819 726.7534 855.5154 896.8939 928.9691 972.8170 1012.8381 1056.5388 1085.9773 1136.7872 1161.8127 1168.6588 1212.8959 第 33 页

1225.2796 1334.4671 1385.4392 1389.4599 1405.1890 1432.8877 1476.8513 1485.9388 1487.7974 1495.3575 1498.3543 2974.7223 3053.1704 3080.2774 3080.4371 3159.5888 3169.1143 3172.6291 3177.6779 3757.5588 <scalar units="amu">121.05008</scalar> <property dictref="me:epsilon"> <scalar>600.0</scalar> <property dictref="me:sigma"> <scalar>6.2</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="p1d"> <scalar units="kj/mol">-40.0</scalar> 0.113080 0.051536 0.040002 第 34 页

81.3213 147.7321 186.0401 190.0578 224.2439 233.0967 291.8222 337.5275 412.4554 419.9181 504.4320 541.0542 628.9819 726.7534 855.5154 896.8939 928.9691 972.8170 1012.8381 1056.5388 1085.9773 1136.7872 1161.8127 1168.6588 1212.8959 1225.2796 1334.4671 1385.4392 1389.4599 1405.1890 1432.8877 1476.8513 1485.9388 1487.7974 1495.3575 1498.3543 2974.7223 3053.1704 3080.2774 3080.4371 3159.5888 3169.1143 3172.6291 3177.6779 3757.5588 <scalar units="amu">121.05008</scalar> 第 35 页

<property dictref="me:epsilon"> <scalar>600.0</scalar> <property dictref="me:sigma"> <scalar>6.2</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="p1h"> <scalar units="kj/mol">-40.0</scalar> 0.113080 0.051536 0.040002 81.3213 147.7321 186.0401 190.0578 224.2439 233.0967 291.8222 337.5275 412.4554 419.9181 504.4320 541.0542 628.9819 726.7534 855.5154 896.8939 928.9691 972.8170 1012.8381 1056.5388 1085.9773 1136.7872 1161.8127 第 36 页

1168.6588 1212.8959 1225.2796 1334.4671 1385.4392 1389.4599 1405.1890 1432.8877 1476.8513 1485.9388 1487.7974 1495.3575 1498.3543 2974.7223 3053.1704 3080.2774 3080.4371 3159.5888 3169.1143 3172.6291 3177.6779 3757.5588 <scalar units="amu">121.05008</scalar> <property dictref="me:epsilon"> <scalar>600.0</scalar> <property dictref="me:sigma"> <scalar>6.2</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h"> <scalar units="kj/mol">31.3</scalar> 0.103762 0.057050 0.039298 第 37 页

123.2821 168.6102 205.5729 215.1742 229.9967 305.4945 347.8756 371.0267 430.4654 552.3735 574.1671 606.8662 677.7788 865.1350 887.8024 920.5906 974.0203 1083.9661 1099.2949 1115.1611 1131.2427 1171.6691 1183.9540 1209.9377 1271.0029 1317.2085 1355.2605 1379.8458 1396.7917 1412.0251 1443.4429 1478.4761 1491.3376 1493.9695 1497.3249 1579.6098 3008.9314 3060.1197 3070.8561 3077.4370 3157.1792 3160.6368 3166.8324 3167.2028 <scalar units="amu">121.05008</scalar> 第 38 页

<property dictref="me:imfreqs"> <scalar units="cm-1">1975.92</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_d"> <scalar units="kj/mol">36.5</scalar> 0.087820 0.056876 0.045403 80.7994 118.1175 179.4819 190.3294 226.4558 242.3969 272.8892 345.0315 365.7728 422.5094 524.6355 561.1341 599.9301 684.6310 716.6132 811.6147 872.8773 901.9920 971.9681 1067.9722 1100.2114 1110.9142 1148.4610 1184.1465 1199.3608 1358.5062 1375.8473 1396.1828 第 39 页

1428.5742 1430.1119 1445.3732 1489.6167 1495.4406 1513.6317 1575.1015 3053.7983 3076.2663 3102.2217 3131.3146 3157.1305 3171.4552 3261.4565 3276.8868 3628.0965 <scalar units="amu">121.05008</scalar> <property dictref="me:imfreqs"> <scalar units="cm-1">515.831</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="n2"> <atom elementtype="n2" /> <property dictref="me:epsilon"> <scalar>48.0</scalar> <property dictref="me:sigma"> <scalar>3.9</scalar> <scalar units="amu">28.0</scalar> </moleculelist> <reactionlist> <reaction id="decomp"> <reactant> <molecule ref="oq2ooh" role="modelled" /> </reactant> <product> <molecule ref="p1d" role="sink" /> </product> <me:transitionstate> <molecule ref="ts_d" role="transitionstate" /> </me:transitionstate> 第 40 页

<me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> <reaction id="h_shift"> <reactant> <molecule ref="oq2ooh" role="modelled" /> </reactant> <product> <molecule ref="p1h" role="sink" /> </product> <me:transitionstate> <molecule ref="ts_h" role="transitionstate" /> </me:transitionstate> <me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> </reactionlist> <me:conditions> <me:bathgas>n2</me:bathgas> <me:pts> <me:ptpair units="torr" P="760.0" T="233.0" /> <me:ptpair units="torr" P="760.0" T="243.0" /> <me:ptpair units="torr" P="760.0" T="253.0" /> <me:ptpair units="torr" P="760.0" T="263.0" /> <me:ptpair units="torr" P="760.0" T="273.0" /> <me:ptpair units="torr" P="760.0" T="283.0" /> <me:ptpair units="torr" P="760.0" T="293.0" /> <me:ptpair units="torr" P="760.0" T="298.15" /> <me:ptpair units="torr" P="760.0" T="303.0" /> <me:ptpair units="torr" P="760.0" T="313.0" /> <me:ptpair units="torr" P="760.0" T="323.0" /> <me:ptpair units="torr" P="760.0" T="333.0" /> <me:ptpair units="torr" P="760.0" T="343.0" /> </me:pts> <me:initialpopulation> <me:molecule ref="oq2ooh" population="1.0" /> </me:initialpopulation> </me:conditions> <me:modelparameters>  <me:grainsize units="cm-1">50</me:grainsize>   <me:energyabovethetophill>30.0</me:energyabovethetophill> <me:automaticallysetmaxene>1.0e-09</me:automaticallysetmaxene> </me:modelparameters> <me:control> <me:printspeciesprofile /> <me:testrateconstants /> <me:eigenvalues>10</me:eigenvalues> </me:control> </me:mesmer> 第 41 页

******************************************* CH3CH(O)OCH(OOH)CH3 #2 <?xml version="1.0" encoding="utf-8"?> <?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer" xmlns:xsi="http://www.w3.org/2001/xmlschema-instance"> <me:title>ch3ch(ooh)och(o)(ch3) C2 H-Shift and CH3-Elimination</me:title> <moleculelist> <molecule id="oq2ooh"> <scalar units="kj/mol">0.0</scalar> 0.096161 0.056844 0.041315 71.5058 122.6232 178.2634 196.6931 216.5016 227.7713 293.7058 355.6289 369.6546 438.0236 487.0654 548.3689 589.5557 707.0103 844.1016 897.0117 921.2124 950.8226 1045.7560 1057.0927 1076.3442 1132.9594 1141.6248 1170.1363 1208.1227 1224.7958 第 42 页

1351.4963 1371.0123 1393.5908 1410.6766 1424.4650 1478.5961 1483.2646 1485.1582 1495.0714 1504.2906 2984.9587 3065.2043 3077.4483 3122.4968 3145.6872 3154.1806 3167.8936 3171.8257 3737.0407 <scalar units="amu">121.05008</scalar> <property dictref="me:epsilon"> <scalar>600.0</scalar> <property dictref="me:sigma"> <scalar>6.2</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="p1d"> <scalar units="kj/mol">-40.0</scalar> 0.113080 0.051536 0.040002 第 43 页

1212.8959 1225.2796 1334.4671 1385.4392 1389.4599 1405.1890 1432.8877 1476.8513 1485.9388 1487.7974 1495.3575 1498.3543 2974.7223 3053.1704 3080.2774 3080.4371 3159.5888 3169.1143 3172.6291 3177.6779 3757.5588 <scalar units="amu">121.05008</scalar> <property dictref="me:epsilon"> <scalar>600.0</scalar> <property dictref="me:sigma"> <scalar>6.2</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h"> <scalar units="kj/mol">44.6</scalar> 0.096374 0.062069 0.042051 第 46 页

98.6190 141.6793 213.4953 230.9282 291.3915 319.4900 352.7072 374.1998 447.1635 539.7790 594.6731 670.3241 701.8744 841.8923 877.6741 905.2308 954.8168 957.5023 1074.8320 1112.0089 1119.9504 1132.9059 1172.7942 1175.4804 1202.8281 1290.4217 1366.3255 1383.6409 1395.4798 1405.7080 1428.0240 1487.1079 1489.5283 1495.1638 1496.0774 1679.8871 2969.1820 3067.9857 3082.0739 3117.8136 3150.7411 3162.4138 3169.3479 3180.5086 <scalar units="amu">121.05008</scalar> 第 47 页

<property dictref="me:imfreqs"> <scalar units="cm-1">2201.4433</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_d"> <scalar units="kj/mol">45.2</scalar> 0.095789 0.056556 0.050173 84.2451 112.6676 199.5594 209.8030 236.6937 258.9526 268.9934 346.3859 379.4615 434.9340 500.4151 617.6594 647.2881 679.0320 725.3785 802.4669 834.9314 906.1239 979.5671 1019.7879 1082.9857 1115.6154 1157.6697 1174.8507 1208.6457 1369.8354 1379.4129 1407.5507 1423.3364 第 48 页

1432.7445 1448.0008 1489.5734 1498.7654 1511.0392 1569.3983 3056.7067 3077.9940 3100.3124 3127.4219 3156.8733 3174.6967 3257.4759 3274.3736 3596.3200 <scalar units="amu">121.05008</scalar> <property dictref="me:imfreqs"> <scalar units="cm-1">506.8648</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="n2"> <atom elementtype="n2" /> <property dictref="me:epsilon"> <scalar>48.0</scalar> <property dictref="me:sigma"> <scalar>3.9</scalar> <scalar units="amu">28.0</scalar> </moleculelist> <reactionlist> <reaction id="decomp"> <reactant> <molecule ref="oq2ooh" role="modelled" /> </reactant> <product> <molecule ref="p1d" role="sink" /> </product> <me:transitionstate> <molecule ref="ts_d" role="transitionstate" /> </me:transitionstate> <me:tunneling name="eckart"/> 第 49 页

<me:mcrcmethod name="simplerrkm"/> </reaction> <reaction id="h_shift"> <reactant> <molecule ref="oq2ooh" role="modelled" /> </reactant> <product> <molecule ref="p1h" role="sink" /> </product> <me:transitionstate> <molecule ref="ts_h" role="transitionstate" /> </me:transitionstate> <me:tunneling name="eckart"/> <me:mcrcmethod name="simplerrkm"/> </reaction> </reactionlist> <me:conditions> <me:bathgas>n2</me:bathgas> <me:pts> <me:ptpair units="torr" P="760.0" T="233.0" /> <me:ptpair units="torr" P="760.0" T="243.0" /> <me:ptpair units="torr" P="760.0" T="253.0" /> <me:ptpair units="torr" P="760.0" T="263.0" /> <me:ptpair units="torr" P="760.0" T="273.0" /> <me:ptpair units="torr" P="760.0" T="283.0" /> <me:ptpair units="torr" P="760.0" T="293.0" /> <me:ptpair units="torr" P="760.0" T="298.15" /> <me:ptpair units="torr" P="760.0" T="303.0" /> <me:ptpair units="torr" P="760.0" T="313.0" /> <me:ptpair units="torr" P="760.0" T="323.0" /> <me:ptpair units="torr" P="760.0" T="333.0" /> <me:ptpair units="torr" P="760.0" T="343.0" /> </me:pts> <me:initialpopulation> <me:molecule ref="oq2ooh" population="1.0" /> </me:initialpopulation> </me:conditions> <me:modelparameters>  <me:grainsize units="cm-1">50</me:grainsize>   <me:energyabovethetophill>30.0</me:energyabovethetophill> <me:automaticallysetmaxene>1.0e-09</me:automaticallysetmaxene> </me:modelparameters> <me:control> <me:printspeciesprofile /> <me:testrateconstants /> <me:eigenvalues>10</me:eigenvalues> </me:control> </me:mesmer> ******************************************* (CH3)2CHOC(OO)(CH3)2 第 50 页

<?xml version="1.0" encoding="utf-8"?> <?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns="http://www.xml-cml.org/schema" xmlns:me="http://www.chem.leeds.ac.uk/mesmer" xmlns:xsi="http://www.w3.org/2001/xmlschema-instance"> <me:title>dipeyl + O2 With Internal Rotation</me:title> <moleculelist> <molecule id="o2" description="oxygen"> <scalar units="kj/mol">0.0</scalar> 1.597738 1770.2010 <scalar units="amu">32</scalar> <scalar>3</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="r3" description="radical"> <scalar units="kj/mol">0.0</scalar> 0.1415550 0.0537129 0.0483179 86.4901 98.6789 第 51 页

171.9247 180.8910 184.2386 223.2317 252.1651 322.1405 357.6906 406.7456 411.9082 491.5945 515.9672 797.1164 864.8314 941.9355 949.2683 954.9034 958.3312 979.5305 1064.0958 1097.0993 1170.0681 1181.4774 1208.1809 1306.2589 1326.2200 1375.8112 1385.8788 1403.3686 1411.2191 1420.3077 1423.5346 1471.0544 1480.3459 1481.4257 1489.2193 1493.3970 1496.3505 1503.9278 1513.4972 2990.0231 2997.9465 3040.7102 3045.0835 3056.0994 3083.5170 3088.6181 3118.4564 3128.5712 3129.5350 3130.2303 3135.4372 3149.5576 <scalar units="amu">101.09664</scalar> 第 52 页

<property dictref="me:epsilon"> <scalar>420.0</scalar> <property dictref="me:sigma"> <scalar>6.52</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod name="classicalrotors"/> <molecule id="r3oo" description="roo"> <atomarray> <atom id="a1" elementtype="o" x3="0.281116" y3="-0.103874" z3="0.671797"/> <atom id="a2" elementtype="c" x3="1.424668" y3="0.063052" z3="-0.177781"/> <atom id="a3" elementtype="h" x3="1.092297" y3="0.137972" z3="-1.215782"/> <atom id="a4" elementtype="c" x3="2.350971" y3="-1.128455" z3="-0.010872"/> <atom id="a5" elementtype="h" x3="1.860906" y3="-2.056709" z3="-0.301772"/> <atom id="a6" elementtype="h" x3="3.245367" y3="-1.004021" z3="-0.621506"/> <atom id="a7" elementtype="h" x3="2.653756" y3="-1.212182" z3="1.033240"/> <atom id="a8" elementtype="c" x3="2.082460" y3="1.369772" z3="0.222076"/> <atom id="a9" elementtype="h" x3="2.969118" y3="1.553897" z3="-0.384305"/> <atom id="a10" elementtype="h" x3="1.384022" y3="2.194867" z3="0.094037"/> <atom id="a11" elementtype="h" x3="2.379758" y3="1.326518" z3="1.270295"/> <atom id="a12" elementtype="c" x3="-0.941448" y3="-1.663322" z3="-0.754608"/> <atom id="a13" elementtype="h" x3="-0.701774" y3="-2.513999" z3="-0.119352"/> <atom id="a14" elementtype="h" x3="-1.928486" y3="-1.809640" z3="-1.188933"/> <atom id="a15" elementtype="h" x3="-0.214682" y3="-1.606279" z3="-1.562715"/> <atom id="a16" elementtype="c" x3="-1.973098" y3="-0.394441" z3="1.180218"/> <atom id="a17" elementtype="h" x3="-1.751128" y3="-1.187937" z3="1.890776"/> <atom id="a18" elementtype="h" x3="-1.942824" y3="0.564027" z3="1.692502"/> <atom id="a19" elementtype="h" x3="-2.963067" y3="-0.553835" z3="0.757162"/> <atom id="a20" elementtype="c" x3="-0.929095" y3="-0.401872" z3="0.088328"/> <atom id="a21" elementtype="o" x3="-1.275373" y3="0.653792" z3="-0.895985"/> <atom id="a22" elementtype="o" spinmultiplicity="2" x3="-1.257244" y3="1.839110" z3="-0.379715"/> </atomarray> <bondarray> <bond atomrefs2="a15 a12" order="1"/> <bond atomrefs2="a3 a2" order="1"/> <bond atomrefs2="a14 a12" order="1"/> <bond atomrefs2="a21 a22" order="1"/> <bond id="b1" atomrefs2="a21 a20" order="1"/> <bond atomrefs2="a12 a13" order="1"/> <bond atomrefs2="a12 a20" order="1"/> <bond atomrefs2="a6 a4" order="1"/> <bond atomrefs2="a9 a8" order="1"/> <bond atomrefs2="a5 a4" order="1"/> <bond atomrefs2="a2 a4" order="1"/> <bond atomrefs2="a2 a8" order="1"/> <bond atomrefs2="a2 a1" order="1"/> 第 53 页

<bond atomrefs2="a4 a7" order="1"/> <bond atomrefs2="a20 a1" order="1"/> <bond atomrefs2="a20 a16" order="1"/> <bond atomrefs2="a10 a8" order="1"/> <bond atomrefs2="a8 a11" order="1"/> <bond atomrefs2="a19 a16" order="1"/> <bond atomrefs2="a16 a18" order="1"/> <bond atomrefs2="a16 a17" order="1"/> </bondarray> <scalar units="kj/mol"> -159.6</scalar> 0.0738452 0.0438450 0.0345556 71.8197 90.6073 188.8728 196.9884 239.5326 250.5359 283.9924 298.6257 310.6634 329.4303 362.9969 419.6144 468.9534 479.0846 552.2562 617.5498 762.8031 829.8768 884.6818 931.8872 940.7642 948.3883 956.4169 1018.4141 1079.2376 1152.9246 1172.1848 1183.9621 第 54 页

1211.4731 1289.6955 1292.4602 1320.0534 1367.9276 1400.8882 1405.5711 1410.3789 1421.2022 1426.0865 1480.3554 1486.2736 1486.5723 1490.0793 1495.8023 1503.3835 1511.6834 1514.9257 3045.8355 3049.8577 3068.0655 3072.7016 3075.377 3119.6276 3127.8539 3130.8007 3138.6629 3151.8803 3155.5595 3162.3001 3166.2899 <scalar units="amu">133.08647</scalar> <property dictref="me:eletronicexcitation"> 0 <property dictref="me:epsilon"> <scalar>560.0</scalar> <property dictref="me:sigma"> <scalar>6.82</scalar> <me:energytransfermodel xsi:type="me:exponentialdown"> <me:deltaedown units="cm-1">250.0</me:deltaedown> </me:energytransfermodel> <me:doscmethod name="classicalrotors"/> <me:extradoscmethod xsi:type="me:hinderedrotorqm1d"> <me:bondref>b1</me:bondref> <me:hinderedrotorpotential format="numerical" units="kj/mol" 第 55 页

expansionsize="7" scale="1" UseSineTerms="yes"> <me:potentialpoint angle= "0.0" potential= "9.3951" /> <me:potentialpoint angle= "10.0" potential= "10.0743" /> <me:potentialpoint angle= "20.0" potential= "10.0040" /> <me:potentialpoint angle= "30.0" potential= "8.9128" /> <me:potentialpoint angle= "40.0" potential= "7.2709" /> <me:potentialpoint angle= "50.0" potential= "5.4228" /> <me:potentialpoint angle= "60.0" potential= "4.2590" /> <me:potentialpoint angle= "70.0" potential= "3.7551" /> <me:potentialpoint angle= "80.0" potential= "3.5594" /> <me:potentialpoint angle= "90.0" potential= "3.5234" /> <me:potentialpoint angle= "100.0" potential= "3.7106" /> <me:potentialpoint angle= "110.0" potential= "4.5494" /> <me:potentialpoint angle= "120.0" potential= "5.2996" /> <me:potentialpoint angle= "130.0" potential= "5.5489" /> <me:potentialpoint angle= "140.0" potential= "5.0109" /> <me:potentialpoint angle= "150.0" potential= "3.7974" /> <me:potentialpoint angle= "160.0" potential= "2.1651" /> <me:potentialpoint angle= "170.0" potential= "0.7846" /> <me:potentialpoint angle= "180.0" potential= "0.2313" /> <me:potentialpoint angle= "190.0" potential= "1.2048" /> <me:potentialpoint angle= "200.0" potential= "3.6284" /> <me:potentialpoint angle= "210.0" potential= "6.5692" /> <me:potentialpoint angle= "220.0" potential= "9.1925" /> <me:potentialpoint angle= "230.0" potential= "10.9429" /> <me:potentialpoint angle= "240.0" potential= "11.5374" /> <me:potentialpoint angle= "250.0" potential= "10.8383" /> <me:potentialpoint angle= "260.0" potential= "9.1710" /> <me:potentialpoint angle= "270.0" potential= "6.7492" /> <me:potentialpoint angle= "280.0" potential= "4.1946" /> <me:potentialpoint angle= "290.0" potential= "1.6856" /> <me:potentialpoint angle= "300.0" potential= "0.1410" /> <me:potentialpoint angle= "310.0" potential= "0.00" /> <me:potentialpoint angle= "320.0" potential= "1.3190" /> <me:potentialpoint angle= "330.0" potential= "3.4552" /> <me:potentialpoint angle= "340.0" potential= "5.8512" /> <me:potentialpoint angle= "350.0" potential= "7.8581" /> <me:potentialpoint angle= "360.0" potential= "9.3951" /> </me:hinderedrotorpotential> <me:periodicity>1</me:periodicity> </me:extradoscmethod> <molecule id="q3ooh"> <scalar units="kj/mol">-120.6</scalar> 0.0729873 0.0411594 0.0387814 第 56 页