The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory

被引：14

作者：

Andjelkovic, Ljubica ^{[1
]}

Gruden-Pavlovic, Maja ^{[2
]}

Daul, Claude ^{[3
]}

Zlatar, Matija ^{[1
]}

机构：

[1] Univ Belgrade, IHTM, Ctr Chem, Belgrade 11000, Serbia

[2] Univ Belgrade, Fac Chem, Belgrade 11000, Serbia

[3] Univ Fribourg, Dept Chem, CH-1700 Fribourg, Switzerland

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 06期

基金：

瑞士国家科学基金会;

关键词：

multideterminantal density functional theory; exchange-correlation functional; JahnTeller effect; small aromatic organic radicals; metal clusters; organometallic compounds; Werner-type complexes; FRACTIONALLY OCCUPIED STATES; AB-INITIO CALCULATION; JAHN-TELLER; MOLECULAR-STRUCTURE; CORRELATION-ENERGY; ELECTRONIC STATES; BENZENE CATION; EXCITED-STATES; GROUND-STATE; APPROXIMATION;

D O I：

10.1002/qua.24245

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 JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion. (c) 2012 Wiley Periodicals, Inc.

引用

页码：859 / 864

页数：6

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