Title: Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer
Author(s):

	T.Amano (Department of Molecular Engineering, Kyoto University, Kyoto, 615-8510, Japan) ,
	H.Sato (Department of Molecular Engineering, Kyoto University, Kyoto, 615-8510, Japan) ,
	S.Sakaki (Department of Molecular Engineering, Kyoto University, Kyoto, 615-8510, Japan; Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan)

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.

Key words: electronic structure, energy partitioning, hydrogen bonding, ab initio Monte Carlo
PACS: 02.70.Uu, 31.15.Ar, 31.15.Ne, 33.15.Fm, 34.20.Cf, 71.15.-m

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