DENSITY-FUNCTIONAL INVESTIGATION OF THE EXCITED-STATE PROPERTIES AND THE JAHN-TELLER EFFECT IN [CRX6](3-) (X=CL-, BR-)

被引：0

作者：

BELLAFROUH, K

DAUL, C

GUDEL, HU

GILARDONI, F

WEBER, J

机构：

[1] UNIV BERN, INST ANORGAN ANALYT CHEM, CH-3000 BERN 9, SWITZERLAND

[2] UNIV GENEVA, DEPT CHIM PHYS, CH-1211 GENEVA 4, SWITZERLAND

来源：

THEORETICA CHIMICA ACTA | 1995年 / 91卷 / 3-4期

关键词：

DENSITY FUNCTIONAL THEORY; EXCITED STATES; JAHN-TELLER EFFECT;

D O I：

暂无

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 luminescence of [CrX(6)](3-) X=Br-, Cl- has been studied through density functional theory (DFT) using both deMon and BDF codes. Multiplet energies (4)A(2), (2)E, T-4(2), and T-4(1) have been expressed as energies of non-redundant single determinants and calculated as in Ref. [1]. The influence of the metal ligand distance on the multiplet energies has been investigated. Of particular interest to this work is the Jahn-Teller effect distortion. We found that the system moves to a more stable geometry when the axial bond length is compressed and the equatorial one elongated in agreement with the experimental value.

引用

页码：215 / 224

页数：10

共 27 条

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