The calculation of ESR parameters by density functional theory:: the g- and A-tensors of Co(acacen)

被引：46

作者：

Atanasov, M

Baerends, EJ

Baettig, P

Bruyndonckx, R

Daul, C

Rauzy, C

Zbiri, M

机构：

[1] Univ Fribourg, Dept Inorgan Chem, CH-1700 Fribourg, Switzerland

[2] Free Univ Amsterdam, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

[3] Bulgarian Acad Sci, Inst Gen & Inorgan Chem, BU-1113 Sofia, Bulgaria

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.10.041

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 new DFT based ligand field (LF) model is proposed to calculate the g- and A-tensors of [Co(acacen)] that is known to be a difficult case. The results obtained are compared with the ZORA approach implemented in ADF as well as with the experimental values. The calculations are in good agreement with the experimental data and demonstrate the ability of the method to reproduce the large anisotropy typical for this type of complexes. The ligand field-density functional theory method is therefore not simply a method to calculate multiplet structure, ligand field splittings and UV-Vis transitions, but is also appropriate to compute magnetic properties. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：433 / 439

页数：7

共 30 条

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