Construction scheme for regularized diabatic states

被引：140
|
作者：
Köppel, H. [1 ]
Gronki, J. [1 ]
Mahapatra, S. [1 ]
机构：
[1] Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany
来源：
| 2001年 / American Institute of Physics Inc.卷 / 115期
关键词：
Approximation theory - Hamiltonians - Hydrogen sulfide - Kinetic energy - Molecular vibrations - Numerical methods - Oxygen - Photodissociation - Potential energy - Quantum theory - Spectroscopic analysis;
D O I：
10.1063/1.1383986
中图分类号：
学科分类号：
摘要：
A simple scheme for constructing quasidiabatic electronic states is demonstrated. The scheme focuses on those derivative coupling terms which become singular at a degeneracy. For demonstration purposes, the scheme is extended to the cases of symmetry-allowed seams of intersections occurring in H2S and O3 and relevant to the photodissociation in those species.
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