### Abstract

The dynamics of the Cl + HD reaction has been studied by means of time-dependent quantum wave packet calculations on the G3 and BW2 potential energy surfaces. Initial state-specific total reaction probabilities and integral cross sections are calculated, and the thermal rate constant is obtained. The good agreement was shown in the comparison of our integral cross sections with other quantum mechanics calculations on the same PES. The thermal rate constants on the G3 surface are close to the experiment findings. In the case of neglect of spin-orbit coupling in the ab initio calculations of the BW2 surface, the thermal rate constants on the surface are somewhat higher than the experimental measurement. When the spin-orbit coupling is taken into account, the thermal rate constants on the BW2 surface are close to the experiment as well.

Original language | English (US) |
---|---|

Pages (from-to) | 10517-10525 |

Number of pages | 9 |

Journal | Journal of Physical Chemistry A |

Volume | 104 |

Issue number | 45 |

State | Published - Nov 16 2000 |

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### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*Journal of Physical Chemistry A*,

*104*(45), 10517-10525.

**Time-dependent quantum dynamics study of the Cl + HD reaction.** / Yang, Ben Hui; Yin, Hong Ming; Han, Ke Li; Zhang, John.

Research output: Contribution to journal › Article

*Journal of Physical Chemistry A*, vol. 104, no. 45, pp. 10517-10525.

}

TY - JOUR

T1 - Time-dependent quantum dynamics study of the Cl + HD reaction

AU - Yang, Ben Hui

AU - Yin, Hong Ming

AU - Han, Ke Li

AU - Zhang, John

PY - 2000/11/16

Y1 - 2000/11/16

N2 - The dynamics of the Cl + HD reaction has been studied by means of time-dependent quantum wave packet calculations on the G3 and BW2 potential energy surfaces. Initial state-specific total reaction probabilities and integral cross sections are calculated, and the thermal rate constant is obtained. The good agreement was shown in the comparison of our integral cross sections with other quantum mechanics calculations on the same PES. The thermal rate constants on the G3 surface are close to the experiment findings. In the case of neglect of spin-orbit coupling in the ab initio calculations of the BW2 surface, the thermal rate constants on the surface are somewhat higher than the experimental measurement. When the spin-orbit coupling is taken into account, the thermal rate constants on the BW2 surface are close to the experiment as well.

AB - The dynamics of the Cl + HD reaction has been studied by means of time-dependent quantum wave packet calculations on the G3 and BW2 potential energy surfaces. Initial state-specific total reaction probabilities and integral cross sections are calculated, and the thermal rate constant is obtained. The good agreement was shown in the comparison of our integral cross sections with other quantum mechanics calculations on the same PES. The thermal rate constants on the G3 surface are close to the experiment findings. In the case of neglect of spin-orbit coupling in the ab initio calculations of the BW2 surface, the thermal rate constants on the surface are somewhat higher than the experimental measurement. When the spin-orbit coupling is taken into account, the thermal rate constants on the BW2 surface are close to the experiment as well.

UR - http://www.scopus.com/inward/record.url?scp=0034322987&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0034322987&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0034322987

VL - 104

SP - 10517

EP - 10525

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 45

ER -