A possible valence-bond approach to symmetry-adapted perturbation theory

被引：5
|
作者：
Reinhardt, P. [1 ]
机构：
[1] Univ Paris 06, Sorbonne Univ, Lab Chim Theor, 4 Pl Jussieu, F-75252 Paris 05, France
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1116卷
关键词：
Breathing-orbitals valence-bond theory; Multi-configurational SCF; Symmetry-adapted perturbation theory; Dispersion interactions; Electrostatic interactions; Multipolar expansions; LOCALIZED ORBITALS; MOLECULES; ENERGIES; DIMER; N2O;
D O I：
10.1016/j.comptc.2017.03.008
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The multi-configurational ansatz of valence-bond theory may serve as basis for calculating intermolecular interaction energies in a non-orthogonal basis. We look in the present contribution at the possibility to obtain the 1st-order electrostatic interactions from breathing-orbital valence-bond densities, and the 2nd-order dispersion energy from dipole-dipole interactions. The discussion is based on numerical results for the interaction of two N2O molecules. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：174 / 183
页数：10
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