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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