mesmer-input.txt - ¼Çʱ¾

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1 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=" xmlns:me=" xmlns:xsi=" <me:title>ch3och2_o2_with_internal_rotations</me:title> <moleculelist> <molecule id="o2" description="oxygen"> <scalar units="kj/mol">0.0</scalar> <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> 第 1 页

2 <scalar units="amu">30</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ch3och2" description="radical"> <scalar units="kj/mol">0</scalar> <scalar units="amu">45</scalar> <property dictref="me:epsilon"> 第 2 页

3 <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=" " y3=" " z3=" "/> <atom id="a2" elementtype="o" x3=" " y3=" " z3=" "/> <atom id="a3" elementtype="o" x3=" " y3=" " z3=" "/> <atom id="a4" elementtype="o" spinmultiplicity="2" x3=" " y3=" " z3=" "/> <atom id="a5" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a6" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a7" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a8" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a9" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a10" elementtype="h" x3=" " y3=" " z3=" "/> </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> 第 3 页

4 <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= " " /> <me:potentialpoint angle= "10.0" potential= " " /> <me:potentialpoint angle= "20.0" potential= " " /> <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

5 <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= " " /> <me:potentialpoint angle= "330.0" potential= " " /> <me:potentialpoint angle= "340.0" potential= " " /> <me:potentialpoint angle= "350.0" potential= " " /> <me:potentialpoint angle= "360.0" potential= " " /> </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> 第 5 页

6 <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> 第 6 页

7 <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

8 <scalar units="amu">109</scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ch3och2o"> 第 8 页

9 <scalar units="kj/mol">-300</scalar> <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

10 <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> </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

11 <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> </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> <!--Specify grain size directly...--> <me:grainsize units="cm-1">50</me:grainsize> <!--...or by the total number of grains <me:numberofgrains> 500 </me:numberofgrains>--> <!--Specify increased energy range <me:maxtemperature>6000</me:maxtemperature>--> <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

12 <?xml-stylesheet type='text/xsl' href='../../mesmer2.xsl' media='other'?> <?xml-stylesheet type='text/xsl' href='../../mesmer1.xsl' media='screen'?> <me:mesmer xmlns=" xmlns:me=" xmlns:xsi=" <me:title>h-shift in OOCH2OCH2OH</me:title> <moleculelist> <molecule id="q2oo"> <scalar units="kj/mol">0.0</scalar> 第 12 页

13 <scalar units="amu"> </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> 第 13 页

14 <scalar units="amu"> </scalar> <property dictref="me:imfreqs"> <scalar units="cm-1"> </scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="product"> <scalar units="kj/mol">35.0</scalar> 第 14 页

15 <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

16 </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> <!--Specify grain size directly...--> <me:grainsize units="cm-1">50</me:grainsize> <!--...or by the total number of grains <me:numberofgrains> 500 </me:numberofgrains>--> <!--Specify increased energy range <me:maxtemperature>6000</me:maxtemperature>--> <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=" xmlns:me=" xmlns:xsi=" <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

17 <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=" " y3=" " z3=" "/> <atom id="a2" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a3" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a4" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a5" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a6" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a7" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a8" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a9" elementtype="o" x3=" " y3=" " z3=" "/> <atom id="a10" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a11" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a12" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a13" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a14" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a15" elementtype="o" x3=" " y3=" " z3=" "/> <atom id="a16" elementtype="o" spinmultiplicity="2" x3=" " y3=" " z3=" "/> </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

18 </bondarray> <scalar units="kj/mol"> </scalar> 第 18 页

19 <scalar units="amu"> </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= " " /> <me:potentialpoint angle= "10.0" potential= " " /> <me:potentialpoint angle= "20.0" potential= " " /> <me:potentialpoint angle= "30.0" potential= " " /> <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= " " /> <me:potentialpoint angle= "230.0" potential= " " /> <me:potentialpoint angle= "240.0" potential= "12.424" /> 第 19 页

20 <me:potentialpoint angle= "250.0" potential= " " /> <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= " " /> <me:potentialpoint angle= "350.0" potential= " " /> <me:potentialpoint angle= "360.0" potential= " " /> </me:hinderedrotorpotential> <me:periodicity>1</me:periodicity> </me:extradoscmethod> <molecule id="q2ooh"> <scalar units="kj/mol">-120.4</scalar> 第 20 页

21 <scalar units="amu"> </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> 第 21 页

22 <scalar units="amu"> </scalar> <property dictref="me:imfreqs"> 第 22 页

23 <scalar units="cm-1"> </scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ooq2ooh"> <scalar units="kj/mol">-250</scalar> 第 23 页

24 <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

25 <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> <!--Specify grain size directly...--> <me:grainsize units="cm-1">50</me:grainsize> <!--...or by the total number of grains <me:numberofgrains> 500 </me:numberofgrains>--> <!--Specify increased energy range <me:maxtemperature>6000</me:maxtemperature>--> <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=" xmlns:me=" xmlns:xsi=" <me:title>h-shift in CH3CH(OOH)OCH(OO)CH3</me:title> <moleculelist> <molecule id="q2oo"> <scalar units="kj/mol">0.0</scalar> 第 25 页

26 <scalar units="amu"> </scalar> 第 26 页

27 <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> 第 27 页

28 <scalar units="amu"> </scalar> <property dictref="me:imfreqs"> <scalar units="cm-1"> </scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_h_shift2"> <scalar units="kj/mol">79.5</scalar> 第 28 页

29 <scalar units="amu"> </scalar> 第 29 页

30 <property dictref="me:imfreqs"> <scalar units="cm-1"> </scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="product"> <scalar units="kj/mol">43.9</scalar> 第 30 页

31 <scalar units="amu"> </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

32 </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> <!--Specify grain size directly...--> <me:grainsize units="cm-1">50</me:grainsize> <!--...or by the total number of grains <me:numberofgrains> 500 </me:numberofgrains>--> <!--Specify increased energy range <me:maxtemperature>6000</me:maxtemperature>--> <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

33 ******************************************* 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=" xmlns:me=" xmlns:xsi=" <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> 第 33 页

34 <scalar units="amu"> </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> 第 34 页

35 <scalar units="amu"> </scalar> 第 35 页

36 <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> 第 36 页

37 <scalar units="amu"> </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> 第 37 页

38 <scalar units="amu"> </scalar> 第 38 页

39 <property dictref="me:imfreqs"> <scalar units="cm-1"> </scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_d"> <scalar units="kj/mol">36.5</scalar> 第 39 页

40 <scalar units="amu"> </scalar> <property dictref="me:imfreqs"> <scalar units="cm-1"> </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

41 <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> <!--Specify grain size directly...--> <me:grainsize units="cm-1">50</me:grainsize> <!--...or by the total number of grains <me:numberofgrains> 500 </me:numberofgrains>--> <!--Specify increased energy range <me:maxtemperature>6000</me:maxtemperature>--> <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

42 ******************************************* 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=" xmlns:me=" xmlns:xsi=" <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> 第 42 页

43 <scalar units="amu"> </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> 第 43 页

44 <scalar units="amu"> </scalar> 第 44 页

45 <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> 第 45 页

46 <scalar units="amu"> </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> 第 46 页

47 <scalar units="amu"> </scalar> 第 47 页

48 <property dictref="me:imfreqs"> <scalar units="cm-1"> </scalar> <me:doscmethod>classicalrotors</me:doscmethod> <molecule id="ts_d"> <scalar units="kj/mol">45.2</scalar> 第 48 页

49 <scalar units="amu"> </scalar> <property dictref="me:imfreqs"> <scalar units="cm-1"> </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

50 <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> <!--Specify grain size directly...--> <me:grainsize units="cm-1">50</me:grainsize> <!--...or by the total number of grains <me:numberofgrains> 500 </me:numberofgrains>--> <!--Specify increased energy range <me:maxtemperature>6000</me:maxtemperature>--> <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

51 <?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=" xmlns:me=" xmlns:xsi=" <me:title>dipeyl + O2 With Internal Rotation</me:title> <moleculelist> <molecule id="o2" description="oxygen"> <scalar units="kj/mol">0.0</scalar> <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> 第 51 页

52 <scalar units="amu"> </scalar> 第 52 页

53 <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=" " y3=" " z3=" "/> <atom id="a2" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a3" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a4" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a5" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a6" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a7" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a8" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a9" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a10" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a11" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a12" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a13" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a14" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a15" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a16" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a17" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a18" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a19" elementtype="h" x3=" " y3=" " z3=" "/> <atom id="a20" elementtype="c" x3=" " y3=" " z3=" "/> <atom id="a21" elementtype="o" x3=" " y3=" " z3=" "/> <atom id="a22" elementtype="o" spinmultiplicity="2" x3=" " y3=" " z3=" "/> </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

54 <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"> </scalar> 第 54 页

55 <scalar units="amu"> </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

56 expansionsize="7" scale="1" UseSineTerms="yes"> <me:potentialpoint angle= "0.0" potential= "9.3951" /> <me:potentialpoint angle= "10.0" potential= " " /> <me:potentialpoint angle= "20.0" potential= " " /> <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= " " /> <me:potentialpoint angle= "240.0" potential= " " /> <me:potentialpoint angle= "250.0" potential= " " /> <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> 第 56 页