SC-MEH-CI CALCULATIONS ON THE (NH4)4CUCL6(D2H) CLUSTER IN (NH4)2CUCL4

被引：0
|
作者：
BOUDREAUX, EA
BAXTER, E
CHIN, K
机构：
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年
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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：
Calculations of electronic structure and bonding via the SCMEH-MO method with limited Cu 3d, 4s, and 4p configuration interaction, have been carried out on the tetragonally coordinated (D2h symmetry) CuCl6(NH4)4 structural cluster unit in crystalline (NH4)2CuCl4. The results are compared with those of other calculations. The calculated electronic spectrum, electric field gradient (EFG), and magnetic data are compared with experiment.
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页码：543 / 550
页数：8
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