Intermolecular exchange-induction and charge transfer: Derivation of approximate formulas using nonorthogonal localized molecular orbitals
Intermolecular exchange-induction and charge transfer: Derivation of approximate formulas using nonorthogonal localized molecular orbitals
复制标题
分子间交换感应和电荷转移：使用非正交局域分子轨道推导近似公式
DOI：
10.1063/1.1356017
复制
发表时间：
2001
影响因子：
4.4
通讯作者：
J. Jensen
中科院分区：
文献类型：
--
作者：
J. Jensen
先前关于二阶交换排斥能的高效评估工作[《分子物理学》89卷，1313页（1996年）]被扩展到交换诱导能和电荷转移能。先前工作中概述的近似方法被证明足以简化交换诱导能和电荷转移能项中的所有新项。变分法和耦合微扰哈特里 - 福克方法都进行了讨论，同时也讨论了这些新的能项与混合“量子力学/分子力学”方法（特别是有效片段势方法，《化学物理学杂志》105卷，1968页（1996年））结合使用的情况。
Previous work on the efficient evaluation of the second-order exchange repulsion energy [Mol. Phys. 89, 1313 (1996)] is extended to exchange induction and charge transfer energies. The approximations outlined in the previous work are shown to be sufficient to simplify all new terms in the exchange induction and charge transfer energy terms. Both variational and couple perturbed Hatree–Fock approaches are discussed as is the use of these new energy terms in conjunction with hybrid “quantum mechanical/molecular mechanics” methods [specifically the effective fragment potential method, J. Chem. Phys. 105, 1968 (1996)].