The semirigid vibrating rotor target model for atom-polyatom reaction: Application to H+H2O→H2+OH

Dong H. Zhang, John Zhang

Research output: Contribution to journalArticle

Abstract

The semirigid vibrating rotor target (SVRT) model for the polyatomic reaction has been applied to the reaction of H+H2O→H2 + OH using the time-dependent wave packet approach. Since the SVRT model for a general atom-polyatom reaction involves only four-mathematical dimensions (4D), the SVRT dynamics calculation for H+H2O requires much less computational effort than the exact full-dimensional treatment. Numerical calculation shows that by properly choosing the values for the excluded degrees of freedom, excellent results are obtained for the computed reaction probability, cross section, and rate constant. The present numerical calculation for H+H2O reaction from the initial ground state clearly demonstrates that the SVRT model for the polyatomic reaction provides an accurate and practical approach for computational study of chemical reactions involving polyatomic molecules.

Original languageEnglish (US)
Pages (from-to)585-591
Number of pages7
JournalJournal of Chemical Physics
Volume112
Issue number2
StatePublished - Jan 8 2000

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rotors
Rotors
Atoms
atoms
Wave packets
Ground state
Chemical reactions
Rate constants
polyatomic molecules
wave packets
Molecules
chemical reactions
degrees of freedom
ground state
cross sections

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The semirigid vibrating rotor target model for atom-polyatom reaction : Application to H+H2O→H2+OH. / Zhang, Dong H.; Zhang, John.

In: Journal of Chemical Physics, Vol. 112, No. 2, 08.01.2000, p. 585-591.

Research output: Contribution to journalArticle

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