Time-dependent density functional theoretical study of low lying excited states of F2

被引：7
|
作者：
Lourderaj, U
Harbola, MK
Sathyamurthy, N [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
[2] Indian Inst Technol, Dept Phys, Kanpur 208016, Uttar Pradesh, India
来源：
CHEMICAL PHYSICS LETTERS | 2002年 / 366卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(02)01543-9
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：
The utility of time-dependent density functional theory (TDDFT) in predicting excitation energies is tested for the low lying excited states of F-2, a system that has posed severe challenges to ab initio quantum theory. It is shown that TDDFT using B3LYP functional predicts the excitation energies in good agreement with experiment. In some cases, the agreement is better than that for the post-Hartree-Fock methods like CASSCF and MRCI. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：88 / 94
页数：7
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