Hydrogen bonding contribution to the water pair interaction potential: Effects on the model liquid structure

被引：1
|
作者：
Borovkov, AV [1 ]
Antipova, ML [1 ]
Petrenko, VE [1 ]
Kessler, YM [1 ]
机构：
[1] Russian Acad Sci, Inst Solut Chem, Moscow 117901, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2004年 / 45卷 / 04期
关键词：
water; computer simulation; pair interaction potentials; liquid structure; hydrogen bonds;
D O I：
10.1007/s10947-005-0039-0
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Empirical pair potentials of water that take into account the contribution of the OH nonelectrostatic interaction in the hydrogen bond are considered. The effects of this contribution on the radial distribution functions derived by computer simulation are analyzed. Model potentials have been obtained for which the height and position of the first and second peaks of the oxygen-oxygen radial distribution function are comparable with experimental data.
引用
收藏
页码：643 / 647
页数：5
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