Quantized non-adiabatic coupling terms to ensure diabatic potentials

被引：78

作者：

Baer, M ^{[1
]}

Alijah, A

机构：

[1] Inst Atom & Mol Sci, Taipei 10764, Taiwan

[2] Soreq NRC, Dept Phys & Appl Math, IL-81800 Yavne, Israel

[3] Univ Coimbra, Dept Chem, P-3049 Coimbra, Portugal

[4] Univ Bielefeld, Dept Chem, D-4800 Bielefeld, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 319卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00195-0

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：

A way to derive rigorous diabatic potentials from non-adiabatic coupling terms (NACTs) was suggested some time ago [M. Baer. Chem, Phys. Lett. 35 (1975) 112]. This approach could be applied only for cases when the NACTs are regular throughout configuration space. In this work a criterion is established to be fulfilled by NACTs which yields continuous and uniquely diabatic potentials defined throughout configuration space. It is found that this requirement leads to a kind of 'quantization' with regard to the non-regular NACTs. A two-state model and a three-state model were considered as examples. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：489 / 493

页数：5

共 19 条

[1] The conical intersection effects and adiabatic single-surface approximations on scattering processes: A time-dependent wave packet approach [J].