WATER DIMER IN LIQUID WATER

被引：47

作者：

BERTRAN, J ^{[1
]}

RUIZLOPEZ, MF ^{[1
]}

RINALDI, D ^{[1
]}

RIVAIL, JL ^{[1
]}

机构：

[1] UNIV NANCY 1, CHIM THEOR LAB, F-54506 VANDOEUVRE LES NANCY, FRANCE

来源：

THEORETICA CHIMICA ACTA | 1992年 / 84卷 / 03期

关键词：

WATER DIMER; SELF-CONSISTENT REACTION FIELD; COOPERATIVE PHENOMENON; LIQUID STATE; WATER-WATER POTENTIAL;

D O I：

10.1007/BF01113207

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：

A Self-Consistent Reaction Field Model is used to study the effect of the molecular environment on the electronic distribution and on the equilibrium geometry of the water dimer in liquid water. Computations are performed at the 6-311 G+ +(2d,2p) MP2 level. Comparison of the results for the monomer and the dimer, in a vacuum and in the liquid, is made in order to gain a deeper insight on the cooperative phenomenon. The discussion emphasizes the trends which should be considered for deriving more sophisticated water-water potentials.

引用

页码：181 / 194

页数：14

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