Free energy of spin-crossover complexes calculated with density functional methods

被引：268

作者：

Paulsen, H

Duelund, L

Winkler, H

Toftlund, H

Trautwein, HX ^{[1
]}

机构：

[1] Med Univ Lubeck, Inst Phys, D-23538 Lubeck, Germany

[2] Odense Univ, Univ So Denmark, Dept Chem, DK-5230 Odense M, Denmark

来源：

INORGANIC CHEMISTRY | 2001年 / 40卷 / 09期

关键词：

D O I：

10.1021/ic000954q

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A set of iron(II) complexes that exhibit a temperature-dependent spin-crossover between the low-spin and the high-spin state were studied by density functional methods. The total electronic energy, the zero-point vibrational energy, and the entropy were calculated in order to determine the free energy. While the calculated total energy differences between the two spin states have significant errors, qualitative agreement is achieved for the zero-point vibrational energy differences and the entropy differences.

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页码：2201 / 2203

页数：3

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