Interpolation of multidimensional diabatic potential energy matrices
Interpolation of multidimensional diabatic potential energy matrices
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DOI：
10.1063/1.2338912
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发表时间：
2006-09-14
影响因子：
4.4
通讯作者：
Collins, Michael A.
中科院分区：
文献类型：
--
作者：
Godsi, Oded;Evenhuis, Christian R.;Collins, Michael A.
本文介绍了一种由从头算量子化学数据插值构造非绝热势能矩阵的方法。这种方法适用于任何数量的相互作用的电子状态，并依赖于一个形式主义和计算过程，比那些先前提出的两个电子状态的情况下更一般。该方法进行了测试对NH3+的三个相互作用的电子状态的分析模型。(c)2006年，美国物理学会。
A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH3+. (c) 2006 American Institute of Physics.