Non-adiabatic couplings by time-dependent density functional theory

被引：87

作者：

Baer, R ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Lise Meitner Ctr Quantum Chem, IL-91904 Jerusalem, Israel

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 364卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)01214-9

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 method is developed to compute non-adiabatic couplings (NACs) between the electronically ground and excited states of a molecule. Applying the method to the H + H-2 system, using the adiabatic local density approximation (ALDA), yields very good results as long as the CI is not approached too closely. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：75 / 79

页数：5

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