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

doi:10.1063/1.1485063

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

79 Scopus citations

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 language	English (US)
Pages (from-to)	1479-1481
Number of pages	3
Journal	Journal of Chemical Physics
Volume	117
Issue number	4
DOIs	https://doi.org/10.1063/1.1485063
State	Published - Jul 22 2002

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10.1063/1.1485063

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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. / Pu, Jingzhi; Truhlar, Donald G.
In: Journal of Chemical Physics, Vol. 117, No. 4, 22.07.2002, p. 1479-1481.

Research output: Contribution to journal › Article › peer-review

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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.",

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AB - 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.

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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

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