Some properties of electronic non-adiabatic coupling terms

被引：22
|
作者：
Avery, J
Baer, M
Billing, GD [1 ]
机构：
[1] Univ Copenhagen, HC Orsted Inst, Dept Chem, DK-2100 Copenhagen O, Denmark
[2] Soreq NRC, Dept Appl Math & Phys, IL-81800 Yavne, Israel
来源：
MOLECULAR PHYSICS | 2002年 / 100卷 / 07期
关键词：
D O I：
10.1080/00268970110109475
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：
Analytical expressions are obtained for the Born-Oppenheimer non-adiabatic coupling terms formed by a given distribution of conical intersections. The gauge-dependent formulae contain explicitly the boundary conditions that have to be obtained by ab initio calculations performed along a circle in the close vicinity of each conical intersection.
引用
收藏
页码：1011 / 1015
页数：5
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