Molecular potential-energy surfaces for chemical reaction dynamics
Molecular potential-energy surfaces for chemical reaction dynamics
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DOI：
10.1007/s00214-002-0383-5
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发表时间：
2002-12-01
影响因子：
1.7
通讯作者：
Collins, MA
中科院分区：
文献类型：
--
作者：
Collins, MA
本文综述了近几年来发展起来的插值法构造分子势能面的方法。该方法使用从头计算量子化学计算的分子电子能量在一个自动化的程序，以构建全球的势能面，可用于模拟化学反应与经典或量子动力学。该方法进行了解释，并提出了几个应用程序来说明这种方法。
This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential-energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the approach.