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

页码：1011 / 1015

页数：5

共 28 条

[21]

Longuet-Higgins H.C., 1961, ADV SPECTROSCOPY 2, P429

[22] Probing the nature of surface intersection by ab initio calculations of the nonadiabatic coupling matrix elements:: A conical intersection due to bending motion in C2H [J].