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.
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页码：10372 / 10376
页数：5
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