Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

Jingzhi Pu, Donald G. Truhlar

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Abstract

Validation of variational transition state theory with multidimensional tunneling contributions (VTST/MT) against quantum mechanical dynamics for H+CH4→H2+CH3 at temperature upto 1000 K was discussed. The accuracy of results of VTST/MT were compared with accurate quantal results. Results showed that the VTST/MT method have a mean deviation from accurate quantal rate constants of only 13% and maximum deviation of only 23% when a factor of five in temperature is covered.

Original languageEnglish (US)
Pages (from-to)1479-1481
Number of pages3
JournalJournal of Chemical Physics
Volume117
Issue number4
DOIs
StatePublished - Jul 22 2002

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