Stereodynamics and rovibrational effect for H+CH4(v,j,K,n)→H2+CH3 reaction

Mingliang Wang; J. Z.H. Zhang

doi:10.1063/1.1462575

Stereodynamics and rovibrational effect for H+CH₄(v,j,K,n)→H₂+CH₃ reaction

Mingliang Wang, J. Z.H. Zhang

Chemistry

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

Abstract

The influence of rotational and vibrational excitation of the reagent on reactivity for the benchmark reaction H+CH₄(v,j,K,n) was examined by employing the semirigid vibrating rotor target (SVRT) model. The possibility of using SVRT pseudovibration to represent true molecular vibration was investigated. The vibration-averaged rate constant were calculated at and below room temperature for this purpose. The effects of initial orientation of the reagents on reaction probability were also examined. The results suggested that it was possible to design relative orientations of reagent molecules to maximize and minimize reaction probabilities.

Original language	English (US)
Pages (from-to)	6497-6504
Number of pages	8
Journal	Journal of Chemical Physics
Volume	116
Issue number	15
DOIs	https://doi.org/10.1063/1.1462575
State	Published - Apr 15 2002

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "The influence of rotational and vibrational excitation of the reagent on reactivity for the benchmark reaction H+CH4(v,j,K,n) was examined by employing the semirigid vibrating rotor target (SVRT) model. The possibility of using SVRT pseudovibration to represent true molecular vibration was investigated. The vibration-averaged rate constant were calculated at and below room temperature for this purpose. The effects of initial orientation of the reagents on reaction probability were also examined. The results suggested that it was possible to design relative orientations of reagent molecules to maximize and minimize reaction probabilities.",

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AB - The influence of rotational and vibrational excitation of the reagent on reactivity for the benchmark reaction H+CH4(v,j,K,n) was examined by employing the semirigid vibrating rotor target (SVRT) model. The possibility of using SVRT pseudovibration to represent true molecular vibration was investigated. The vibration-averaged rate constant were calculated at and below room temperature for this purpose. The effects of initial orientation of the reagents on reaction probability were also examined. The results suggested that it was possible to design relative orientations of reagent molecules to maximize and minimize reaction probabilities.

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Stereodynamics and rovibrational effect for H+CH₄(v,j,K,n)→H₂+CH₃ reaction

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