### Abstract

The semirigid vibrating rotor target (SVRT) model for the polyatomic reaction has been applied to the reaction of H+H_{2}O→H_{2} + 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+H_{2}O 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+H_{2}O 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) |
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Pages (from-to) | 585-591 |

Number of pages | 7 |

Journal | Journal of Chemical Physics |

Volume | 112 |

Issue number | 2 |

State | Published - Jan 8 2000 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*112*(2), 585-591.

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

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 112, no. 2, pp. 585-591.

}

TY - JOUR

T1 - The semirigid vibrating rotor target model for atom-polyatom reaction

T2 - Application to H+H2O→H2+OH

AU - Zhang, Dong H.

AU - Zhang, John

PY - 2000/1/8

Y1 - 2000/1/8

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000007581&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000007581&partnerID=8YFLogxK

M3 - Article

VL - 112

SP - 585

EP - 591

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 2

ER -