Application of semirigid vibrating rotor target model to the reaction of O(3P) + CH4 → CH3 + OH

Ming Liang Wang, Yi Min Li, John Zhang

Research output: Contribution to journalArticle

Abstract

In this paper, the SVRT (semirigid vibrating rotor target) model has been applied to study the reaction of O(3P) + CH4 → CH3 + OH using the time-dependent wave packet (TDWP) method. Employing the basic SVRT model, quantum dynamics calculation for any atom-polyatom reaction involves only four mathematical dimensions (4D). The reaction probability, cross section, and rate constant from the initial ground state are calculated for the title reaction on potential energy surfaces of Corchado et al. (C-T) and Jordon and Gilbert (JG). The calculated reaction probabilities on the C-T surface are significantly smaller than those calculated on the JG surface. The difference in barrier height is insufficient to account for the difference in the magnitude of reaction probabilities on two surfaces. Instead, global contour plots show that the C-T surface appears to have incorrect contour lines near the reaction region which tend to help reflect the wave packet back toward the entrance channel. On the other hand, our calculated rate constants on the JG surface are in good agreement with experimental measurements over a range of temperatures.

Original languageEnglish (US)
Pages (from-to)2530-2534
Number of pages5
JournalJournal of Physical Chemistry A
Volume105
Issue number12
StatePublished - Mar 29 2001

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rotors
Rotors
Wave packets
Rate constants
wave packets
Potential energy surfaces
Ground state
entrances
Atoms
plots
potential energy
ground state
cross sections
atoms
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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Application of semirigid vibrating rotor target model to the reaction of O(3P) + CH4 → CH3 + OH. / Wang, Ming Liang; Li, Yi Min; Zhang, John.

In: Journal of Physical Chemistry A, Vol. 105, No. 12, 29.03.2001, p. 2530-2534.

Research output: Contribution to journalArticle

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