Excitation energies in density functional theory:: comparison of several methods for the H2O, N2, CO and C2H4 molecules

被引：30

作者：

Andrejkovics, I ^{[1
]}

Nagy, A ^{[1
]}

机构：

[1] Lajos Kossuth Univ, Inst Theoret Phys, H-4010 Debrecen, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 296卷 / 5-6期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/S0009-2614(98)01075-6

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：

Several density functional methods were applied to calculate the first and higher vertical excitation energies of the H2O molecule and the first vertical excitation energies of N-2, CO and C2H4 using ground-state local and non-local potentials. From the results we can state that none of these methods leads to better values than Slater's transition state method provided that ground-state exchange-correlation potentials are applied. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：489 / 493

页数：5

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