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
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
收藏
页码:105 / 108
页数:4
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