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《Large Anharmonic Effects on Tunneling and Kinetics The Reaction of Propane with Muonium - Gao et al. - 2021 - Unknown》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。
1、S1SUPPORTINGINFORMATIONApril22,2021LargeAnharmonicEffectsonTunnelingandKinetics:TheReactionofPropanewithMuoniumLuGemGao,1DonaldG.Fleming,2DonaldG.Truhlar,3andXuefeiXu1,1CenterforCombustionEnergy,DepartmentofEnergyandPowerEngineering,andKeyLaboratoryforThermalScienceandPowerEngineering
2、ofMinistryofEducation,TsinghuaUniversity,Beijing100084,China2TRIUMFandDepartmentofChemistry,UniversityofBritishColumbia,Vancouver,3DepartmentofChemistry,ChemicalTheoryCenter,andMinnesotaSupercomputingInstitute,UniversityofMinnesota,Minneapolis,Minnesota55455-0431,UnitedStatesCorrespon
3、dingAuthorE-mail:xuxuefei@tsinghua.edu.cn(XX)ContentsModelChemistrySelectionS2AnharmoniccalculationsofZPEatstationarypointsforH+C3H8S3AnharmoniccalculationsofZPEatstationarypointsforMu+C3H8S4AnharmoniccalculationsofZPEalongthereactionpathsS7AnharmoniccalculationsofpartitionfunctionsS1
4、1VariationaleffectsandrecrossingtransmissioncoefficientsS12TunnelingtransmissioncoefficientsS13FinalcalculatedrateconstantsS15AcomparisonofKIEsofX+i-C3H8pathcalculatedwithdifferentscalingfactorsS16SoftwareandcomputationaldetailsS17CartesiancoordinatesofoptimizedstructuresS18References
5、S21S2ModelChemistrySelectionTableS1.Barrierheights(inkcal/mol)ofthreereactionpathscalculatedwithvariousmodelchemistriesandthemeanunsigneddeviations(MUD)fromthebenchmark‡‡‡MethodViVn1Vn2MUDM08-SO/ma-TZVPP8.3011.1610.611.72M08-SO/jun-cc-pVTZ8.4011.2310.701.63M08-SO/ma-TZVP8.5911.2010.68
6、1.58M08-SO/def2-TZVP8.7711.3410.781.44M08-HX/ma-TZVPP11.6711.6711.181.29M08-HX/jun-cc-pVTZ9.2211.6311.141.08M08-HX/ma-TZVP9.2111.6911.211.04M08-HX/def2-TZVP9.4211.8711.340.86M06-2X/def2-TZVP10.3013.0012.590.22M06-2X/ma-TZVPP10.2512.9312.530.16M06-2X/jun-cc-pVTZ10.2512.9012.510.15M06-2
7、X/ma-TZVP10.1912.9012.520.13bUCCSD(T)-F12b/cc-pVDZ-F12a10.0912.7312.400.00aAllenergiesarerelativetotheenergiesofreactants.Theseareclassicalbarrierheights,i.e.,ZPEisnotincluded.bThebenchmarkcalculatedbyLaudeetal.1S3AnharmoniccalculationsatstationarypointsforH+C3H8TheanharmonicZPEsareca
8、lcula
