Computational approach to the study of thermal spin crossover phenomena

被引：60

作者：

Rudavskyi, Andrii ^{[1
]}

Sousa, Carmen ^{[2
,3
]}

de Graaf, Coen ^{[1
,4
,5
]}

Havenith, Remco W. A. ^{[1
,6
]}

Broer, Ria ^{[1
]}

机构：

[1] Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands

[2] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[3] Univ Barcelona, Inst Quim Teor & Computac, E-08028 Barcelona, Spain

[4] Inst Catalana Recerca & Estudis Avancats ICREA, Barcelona 08010, Spain

[5] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, E-43007 Tarragona, Spain

[6] Univ Ghent, Dept Inorgan & Phys Chem, Ghent Quantum Chem Grp, B-9000 Ghent, Belgium

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 18期

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; ZETA VALENCE QUALITY; RAMAN-SPECTROSCOPY; STATE ENERGETICS; BASIS-SETS; COMPLEX FE(PHEN)(2)(NCS)(2); PERTURBATION-THEORY; IRON(III) COMPOUNDS; CRYSTAL-STRUCTURE; AB-INITIO;

D O I：

10.1063/1.4875695

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 key parameters associated to the thermally induced spin crossover process have been calculated for a series of Fe(II) complexes with mono-, bi-, and tridentate ligands. Combination of density functional theory calculations for the geometries and for normal vibrational modes, and highly correlated wave function methods for the energies, allows us to accurately compute the entropy variation associated to the spin transition and the zero-point corrected energy difference between the low-and high-spin states. From these values, the transition temperature, T-1/2, is estimated for different compounds. (C) 2014 AIP Publishing LLC.

引用

页数：8

共 90 条

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