A quantitative account of quantum effects in liquid water

被引：79

作者：

Fanourgakis, G. S. ^{[1
]}

Schenter, G. K. ^{[1
]}

Xantheas, S. S. ^{[1
]}

机构：

[1] Pacific NW Natl Lab, Div Chem Sci, Richland, WA 99352 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 14期

关键词：

D O I：

10.1063/1.2358137

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：

We report converged quantum statistical mechanical simulations of liquid water with the Thole-type Model (version 2.1), Flexible, polarizable (TTM2.1-F) interaction potential for water. Simulations of total length of 600 ps with a 0.05 fs time step for a periodic unit cell of 256 molecules with up to 32 replicas per atom suggest that the quantum effects contribute 1.01 +/- 0.02 kcal/mol to the liquid enthalpy of formation at 298.15 K. They furthermore demonstrate for the first time a quantitative agreement with experiment for the heights and broadening of the intramolecular OH and HH peaks in the radial distribution functions. (c) 2006 American Institute of Physics.

引用

页数：4

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