Exchange interactions in Ti2Cl93- and the magnetic susceptibility tensor

被引：5

作者：

Ceulemans, A ^{[1
]}

Chibotaru, LF ^{[1
]}

Heylen, GA ^{[1
]}

Pierloot, K ^{[1
]}

机构：

[1] Univ Louvain, Div Quantum Chem, B-3001 Louvain, Belgium

来源：

MOLECULAR PHYSICS | 1999年 / 97卷 / 11期

关键词：

D O I：

10.1080/00268979909482921

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：

Calculated exchange interactions in Ti2Cl93- by the CASSCF method are combined with parametric expressions of metal-centred spin-orbit coupling and Zeeman splittings to predict the temperature dependence of the magnetic susceptibility tensor between 0 and 300 K. The results correctly reproduce the experimental anisotropy at 0 K, the onset of the magnetization and the slope of the susceptibility curve. The discussion confronts the theoretical treatment with existing semi-empirical magnetic models. A (1)A(1)'(a x a) --> 1E'(a x e) assignment is proposed for the weak absorption feature in the infrared reflectance spectrum.

引用

页码：1197 / 1202

页数：6

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