| D+HCN反应的SVRT含时波包理论研究 |
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| 引用本文： | 马万勇,杨光辉,周建华,韩克利.D+HCN反应的SVRT含时波包理论研究[J].高等学校化学学报,2003,24(7):1274-1276. |
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| 作者姓名： | 马万勇 杨光辉 周建华 韩克利 |
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| 作者单位： | 1. 山东轻工业学院化工系, 济南 250100;
2. 中国科学院大连化学物理研究所分子反应动力学国家重点实验室计算化学中心, 大连 116023 |
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| 基金项目： | 山东省自然科学基金 (批准号 :Q 99B10和 Q2 0 0 2 B0 3)资助 |
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| 摘 要： | 基于Horst的势能面,用SVRT(SemirigidVibratingRotorTarget)方法对D+HCN反应进行了含时波包动力学研究,计算得到了不同初始振转态的总反应几率和积分反应截面,采用UniformJ-shifting方法得到该反应的热速率常数.计算结果与H+HCN反应进行了比和讨论.
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| 关 键 词： | 反应截面 速率常数 反应散射 波包动力学 |
| 文章编号： | 0251-0790(2003)07-1274-03 |
| 收稿时间： | 2002-09-10 |
Time-dependent Wave Packet Theoretical Study for D+HCN Reaction with SVRT Model |
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| 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].Chemical Research In Chinese Universities,2003,24(7):1274-1276. |
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| Authors: | MA Wan-Yong YANG Guang-Hui ZHOU Jian-Hua HAN Ke-Li |
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| Institution: | 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 |
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| 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. |
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| Keywords: | Reaction cross section Rate constant Reaction scattering Wave packet dynamics |
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