DETERMINATION OF A POTENTIAL OF THE PH3 GROUP - TEST ON THE PH3-BH3 MOLECULE AND THE METAL-COMPLEXES (PH3)3CU-BH4

被引：0
|
作者：
ABOUELMAKARIM, H [1 ]
GHAILANE, R [1 ]
KOMIHA, N [1 ]
机构：
[1] FAC SCI RABAT, DEPT CHIM, CHIM THEOR LAB, RABAT, MOROCCO
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1993年 / 107卷 / 03期
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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：
An effective group potential is proposed to simulate the PH3 group. Only the two active electrons are explicitly taken into account; the rest of the molecule is replaced by a potential of the form C e(-alphapi2). The potential parameters have been determined and tested on the PH3-BH3 molecule and on the metallic complex (PH3)3Cu-BH4.
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页码：261 / 271
页数：11
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