ANGULAR RADIAL-DISTRIBUTION FUNCTIONS IN LIQUID WATER

被引：0
|
作者：
QUINTALE, C
DEGREVE, L
机构：
[1] UNIV SAO PAULO, FAC FILOSOFIA CIENCIAS & LETRAS RIBEIRAO PRETO, DEPT QUIM, BR-14049 RIBEIRAO PRETO, SP, BRAZIL
[2] UNIV SAO PAULO, INST FIS & QUIM SAO CARLOS, BR-13560 SAO CARLOS, SP, BRAZIL
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1993年 / 101卷 / 1-2期
关键词：
D O I：
暂无
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 angular-radial distribution functions for the TIP4P model of water were obtained by Monte Carlo simulations in order to analyze the structure of pure liquid water. Two main electrostatic effects determine the local structure resulting in collinear hydrogen bonds and structures in which the two hydrogen atoms of one molecule are equidistant from the oxygen atom of the neighboring molecule. The structures resulting from these two ways of interacting seem to be equally probable, there being possibly some kind of resonance between them.
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页码：159 / 165
页数：7
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