Quantum simulation of high-density amorphous ice

被引：9
作者：
Gai, HD
Schenter, GK
Garrett, BC
机构：
[1] Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland
来源：
PHYSICAL REVIEW B | 1996年 / 54卷 / 21期
关键词：
D O I：
10.1103/PhysRevB.54.14873
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Path-integral Monte Carlo simulations have been carried out to study the structural properties of high-density amorphous ice at 77 K. The calculated pair-distribution functions for D2O ice show good agreement with experimental measurements. The lattice structure in H2O ice is found to be significantly different from that in D2O due to quantum delocalization of the hydrogen atoms.
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页码：14873 / 14876
页数：4
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