The bond valence model in analysing H-bonds of crystal structures

被引：29
|
作者：
Grabowski, SJ [1 ]
机构：
[1] Univ Bialystok, Inst Chem, PL-15443 Bialystok, Poland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 552卷
关键词：
bond valence model; valence sum rule; ab initio calculations; H-bonds;
D O I：
10.1016/S0022-2860(00)00474-9
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 bond valence (BV) model is applied to the study of correlations between geometrical parameters of the O-H ... O systems in crystals. The relations obtained from the Valence sum rule, one of the main assumptions of the BV model, are in agreement with the correlations obtained from the neutron diffraction results taken from the Cambridge Structural Database. The BV model is also in agreement with the high level ab initio calculations. (C) 2000 Elsevier Science B.V. All rights reserved.
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页码：153 / 157
页数：5
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