Car-Parrinello molecular dynamics simulation of liquid water: New results

被引：107

作者：

Izvekov, S

Voth, GA ^{[1
]}

机构：

[1] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA

[2] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 23期

关键词：

D O I：

10.1063/1.1473659

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：

New Car-Parrinello molecular dynamics simulations of the structural and dynamical properties of liquid water are reported. The calculated radial distribution functions are in excellent agreement with most recent both x-ray and neutron diffraction scattering experiments. The simulated self-diffusion properties are also in good agreement with experimental data. (C) 2002 American Institute of Physics.

引用

页码：10372 / 10376

页数：5

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