Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)] -: art. no. 057101

被引:9
作者
Miller, TF
Manolopoulos, DE
Madden, PA
Konieczny, M
Oberhofer, H
机构
[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England
[2] Univ Dusseldorf, Inst Theoret Phys 2, D-40225 Dusseldorf, Germany
[3] Univ Vienna, Fac Phys, A-1090 Vienna, Austria
关键词
D O I
10.1063/1.1839867
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 show that the two phase points considered in the recent simulations of liquid para hydrogen by Hone and Voth lie in the liquid-vapor coexistence region of a purely classical molecular dynamics simulation. By contrast, their phase point for ortho deuterium was in the one-phase liquid region for both classical and quantum simulations. These observations are used to account for their report that quantum mechanical effects enhance the diffusion in liquid para hydrogen and decrease it in ortho deuterium.© 2005 American Institute of Physics.
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页数:2
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