Force constant transportability problem

被引：0
|
作者：
Morozov, VP [1 ]
Dergachev, MP [1 ]
Lasunin, MV [1 ]
机构：
[1] Dnepropetrovsk Natl Univ, Dnepropetrovsk, Ukraine
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2003年 / 44卷 / 06期
关键词：
semiempirical relations; force constants; hydroxonium ion; transport equations;
D O I：
10.1023/B:JORY.0000034802.51499.ff
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
For XY3 complexes with light and heavy terminal atoms, the force constant transportability problem is solved by the extrapolation method using semiempirical relations. A potential function is constructed using the transport relations, and the fundamental frequencies are calculated for the hydroxonium ion, transport equations.
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页码：970 / 974
页数：5
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