Ab initio molecular dynamic study of liquid hydrogen fluorine under pressure -: art. no. 224103

被引：5
|
作者：
Maillet, JB [1 ]
Bourasseau, E [1 ]
Recoules, V [1 ]
机构：
[1] CEA, Dept Phys Theor & Appliquee, F-91680 Bruyeres Le Chatel, France
来源：
PHYSICAL REVIEW B | 2005年 / 72卷 / 22期
关键词：
D O I：
10.1103/PhysRevB.72.224103
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Ab initio simulations were performed in order to investigate the thermodynamic and structural properties of liquid HF under pressure for different temperatures ranging between 500 and 3000 K. A detailed analysis of quantum simulations is presented, revealing interesting characteristics of the liquid. It is concluded that pressure and temperature have the same kind of influence on structural properties and proton transfer, although the microscopic mechanisms that lead to proton transfer are different. We show that these differences can be experimentally evidenced by infrared measurements.
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页数：7
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