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.
引用
收藏
页数：7
相关论文
共 50 条
  • [31] Ab initio Ehrenfest dynamics -: art. no. 084106
    Li, XS
    Tully, JC
    Schlegel, HB
    Frisch, MJ
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (08):
  • [32] Ab initio molecular dynamics study of the metallization of liquid selenium under pressure
    Ohmura, Satoshi
    Shimojo, Fuyuki
    PHYSICAL REVIEW B, 2011, 83 (13)
  • [33] Ab initio molecular dynamics simulations of liquid structure change with temperature for a GaSb alloy -: art. no. 245214
    Gu, TK
    Qin, JY
    Bian, XF
    Xu, CY
    Qi, YH
    PHYSICAL REVIEW B, 2004, 70 (24) : 1 - 7
  • [34] Ab initio molecular dynamics simulation of liquid AlxGe1-x alloys -: art. no. 224205
    Wang, SY
    Wang, CZ
    Chuang, FC
    Morris, JR
    Ho, KM
    PHYSICAL REVIEW B, 2004, 70 (22) : 224205 - 1
  • [35] Free energy of liquid water on the basis of quasichemical theory and ab initio molecular dynamics -: art. no. 041505
    Asthagiri, D
    Pratt, LR
    Kress, JD
    PHYSICAL REVIEW E, 2003, 68 (04):
  • [36] Ab initio studies of structural and electronic properties of solid indium selenide under pressure -: art. no. 085210
    Ferlat, G
    Xu, H
    Timoshevskii, V
    Blase, X
    PHYSICAL REVIEW B, 2002, 66 (08):
  • [37] Ab initio calculations of incommensurate antiferromagnetic spin fluctuations in hcp iron under pressure -: art. no. 180405
    Thakor, V
    Staunton, JB
    Poulter, J
    Ostanin, S
    Ginatempo, B
    Bruno, E
    PHYSICAL REVIEW B, 2003, 67 (18):
  • [38] Comment on "Contaminants in suspended gold chains:: An ab initio molecular dynamics study" -: art. no. 169601
    Hobi, E
    da Silva, AJR
    Novaes, FD
    da Silva, EZ
    Fazzio, A
    PHYSICAL REVIEW LETTERS, 2005, 95 (16)
  • [39] Ab initio molecular dynamics study of glycine intramolecular proton transfer in water -: art. no. 184506
    Leung, K
    Rempe, SB
    JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (18):
  • [40] Charge transfer in FeO:: A combined molecular-dynamics and ab initio study -: art. no. 224712
    Kerisit, S
    Rosso, KM
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (22):
12345