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

Dong H. Zhang; J. Z.H. Zhang

doi:10.1063/1.480551

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

Dong H. Zhang, J. Z.H. Zhang

Chemistry

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

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 language	English (US)
Pages (from-to)	585-591
Number of pages	7
Journal	Journal of Chemical Physics
Volume	112
Issue number	2
DOIs	https://doi.org/10.1063/1.480551
State	Published - Jan 8 2000

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.480551

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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.",

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

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