A modified Born-Oppenheimer equation: Application to conical intersections and other types of singularities

被引：74

作者：

Baer, M

Englman, R

机构：

[1] Dept. of Phys. and Appl. Math., Soreq NRC

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(96)01411-X

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：

In this publication is presented a new treatment of conical intersection effects in molecular systems. It is shown that such effects, for a low enough energy, can be included in the ordinary Born-Oppenheimer approximation. A novel single-surface Schrodinger equation for treating the motion of nuclei results from this treatment. A method for solving this equation is discussed and it is shown that the solution is governed by a phase factor which is only reminiscent of the Berry phase but is different.

引用

页码：105 / 108

页数：4

共 26 条

[21]

SIDIS V, 1992, STATE SELECTED STATE, V2, pCH2

[22] INCORPORATION OF ELECTRONICALLY NONADIABATIC EFFECTS INTO BIMOLECULAR REACTIVE SYSTEMS .2. COLLINEAR (H2+H+,H2+H) SYSTEM [J].