Time-dependent Wave Packet Theoretical Study for D+HCN Reaction with SVRT Model

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (7): 1274.

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Time-dependent Wave Packet Theoretical Study for D+HCN Reaction with SVRT Model

MA Wan-Yong^1,2, YANG Guang-Hui², ZHOU Jian-Hua¹, HAN Ke-Li²

1. Department of Chemical Engineering, Shandong Institute of Light Industry, Jinan 250100, China;
2. Center for Computational Chemistry, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Received:2002-09-10 Online:2003-07-24 Published:2003-07-24

Abstract

Abstract: Time-dependent wave packet calculation for the D+HCN reaction is carried out of employing potential energy surface with the semirigid vibrating rotor target(SVRT) model. We calculated the total reaction probabilities from the initial ground rotational-vibrational state for various values of total angular momentum J. The rate constants are obtained by using Uniform J-shifting approach. The results show that the SVRT model is a valid and reasonable model for the quantum dynamics calculations of polyatomic molecule systems. The reaction cross sections and rate constants are compared with the previous results for the isotopic reaction H+HCN on the same potential energy surface.

Key words: Reaction cross section, Rate constant, Reaction scattering, Wave packet dynamics

CLC Number:

O643

TrendMD:

MA Wan-Yong, YANG Guang-Hui, ZHOU Jian-Hua, HAN Ke-Li . Time-dependent Wave Packet Theoretical Study for D+HCN Reaction with SVRT Model[J]. Chem. J. Chinese Universities, 2003, 24(7): 1274.

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Time-dependent Wave Packet Theoretical Study for D+HCN Reaction with SVRT Model

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