STRUCTURAL DEPENDENCE OF THE SINGLET-TRIPLET GAP IN DOUBLY BRIDGED COPPER DIMERS - A VARIATIONAL CI CALCULATION

被引：68
作者：
CASTELL, O
MIRALLES, J
CABALLOL, R
机构：
[1] Departament de Química, Universitat Rovira i Virgili, 43005 Tarragona, Pça. Imperial Tarraco
来源：
CHEMICAL PHYSICS | 1994年 / 179卷 / 03期
关键词：
D O I：
10.1016/0301-0104(94)87014-4
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 structural dependence of the singlet-triplet splitting in doubly bridged copper (II) dimers is evaluated by means of a variational CI procedure based on the theory of effective Hamiltonians which includes all the differential second order contributions. The influence of out-of-plane distortions - in twisted, folded and bifolded geometries - has been studied in [Cu2Cl6](2-) and [Cu2Br6](2-) anions. The in-plane distortion of the bridge angle has also been analyzed in the model compounds[Cu(NH3)(2)OH](2+)(2) and [CuCl2OH](2-)(2) . The sign and the magnitude of the gap are in agreement with experimental trends.
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页码：377 / 384
页数：8
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