Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer

被引：0

作者：

Amano, T. ^{[1
]}

Sato, H. ^{[1
]}

Sakaki, S. ^{[2
]}

机构：

[1] Kyoto Univ, Dept Mol Engn, Kyoto 6158510, Japan

[2] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

来源：

CONDENSED MATTER PHYSICS | 2007年 / 10卷 / 04期

关键词：

electronic structure; energy partitioning; hydrogen bonding; ab initio Monte Carlo;

D O I：

暂无

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ab initio Monte Carlo computations were carried out on H2O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H2O-H2O interaction can be analyzed from the viewpoint of atom-atom interaction. The electronic polarization caused by the interaction and its temperature dependence are also discussed. To our best knowledge, this is the first report on the thermal distribution of electronic distortion energy assigned to a molecule.

引用

页码：463 / 470

页数：8

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