| 化学反应的高精度从头算势能面 |
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| 引用本文： | 张春芳,马海涛,边文生. 化学反应的高精度从头算势能面[J]. 化学进展, 2012, 24(6): 1082-1093 |
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| 作者姓名： | 张春芳 马海涛 边文生 |
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| 作者单位： | 1. 中国科学院化学研究所 北京 100190;2. 中国科学院研究生院 北京 100049 |
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| 基金项目： | 国家自然科学基金项目(No.20733005,21173232);中国科学院项目资助 |
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| 摘 要： | 势能面是化学反应动力学研究的基础。近年来随着理论方法的发展与计算技术的进步,不但含三、四个原子反应体系的电子基态势能面的构建精度进一步提高,一些反应体系的多电子态耦合势能面的构建和含六个原子以上反应体系的高维从头算势能面的构建也取得了重要进展。本文结合若干典型体系势能面的构建工作,主要介绍了高精度电子基态势能面,包括Renner-Teller、旋轨耦合等非绝热效应的耦合势能面以及高维势能面方面的研究进展。
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| 关 键 词： | 高维从头算势能面 耦合势能面 Renner-Teller效应 旋轨耦合 锥形交叉 |
| 收稿时间： | 2012-01-01 |
| 修稿时间： | 2012-03-01 |
Highly Accurate Ab Initio Potential Energy Surface for Chemical Reactions |
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| Zhang Chunfang,Ma Haitao,Bian Wensheng. Highly Accurate Ab Initio Potential Energy Surface for Chemical Reactions[J]. Progress in Chemistry, 2012, 24(6): 1082-1093 |
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| Authors: | Zhang Chunfang Ma Haitao Bian Wensheng |
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| Affiliation: | 1. Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
2. Graduate University of the Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | Potential energy surface(PES) is the cornerstone of all theoretical studies of chemical reaction dynamics.With the development in theoretical and computational methods,not only the accuracy of the PESs for the ground state of triatomic or tetra-atomic reaction systems has been improved greatly,but also substantial progress has been made in the construction of coupled PESs for multiple states of some typical reactions and high-dimensional PESs for polyatomic systems with more than six atoms.The PESs of some prototype reactions have been discussed in this review,including highly accurate PESs of the ground electronic state,coupled PESs involving non-adiabatic effects,such as the Renner-Teller effect and spin-orbit coupling,and high-dimensional PESs for polyatomic systems. |
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| Keywords: | high-dimensional ab initio PES coupled PES Renner-Teller effect spin-orbit coupling conical intersection |
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