Proton ordering energetics in ice phases

Chemical Physics Letters

Volumn 425, Issue 4-6, 2006, Pages 246-250

  Tribello, Gareth A ^a   Slater, Ben ^a  

^a DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ELECTROSTATICS; ORDER DISORDER TRANSITIONS; PHASE DIAGRAMS;

FIRST-PRINCIPLES CALCULATIONS; ICE PHASES; MULTIPOLE COMPONENTS; PROTON ORDERING ENERGETICS; TAILORED POTENTIAL MODEL;

PROTONS;

EID: 33745142219     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.04.111     Document Type: Article

References (21)

1. Bernal J.D., and Fowler R.H. J. Chem. Phys. 1 (1933) 515
2. Pauling L. J. Am. Chem. Soc. 57 (1935) 2680
3. Petrenko V.F., and Whitworth R.W. Physics of Ice (2002), Oxford University Press
4. Sanz E., Vega C., Abascal J.L., and MacDowell L.G. J. Chem. Phys. 121 (2004) 1165
5. Bjerrum N. Science 115 (1952) 386
6. Casassa S., Calatayud M., Doll K., Minot C., and Pisani C. Chem. Phys. Lett. 409 (2005) 110
7. Singer S.J., Kuo J.-L., Hirsch T.K., Knight C., Ojamäe L., and Klein M.L. Phys. Rev. Lett. 94 (2005) 135701
8. Kuo J.-L., and Singer S.J. Phys. Rev. E 67 (2003) 016114
9. Hirsch T.K., and Ojamäe L. J. Phys. Chem. B 108 (2004) 15856
10. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys.: Cond. Matt. 14 (2002) 2712
11. Aguado A., Bernasconi L., Jahn S., and Madden P.A. Faraday Discuss. 124 (2003) 171
12. Ashcroft N.W., and Mermin N.D. Solid State Phys. (1976)
13. Mazari N., and Vanderbilt D. Phys. Rev. B 56 (1997) 12847
14. Blout E.I. Solid State Phys. 13 (1962) 305
15. Stone A.J. Theory of Intermolecular Forces (2000), Oxford University Press
16. Buch V., Sandler P., and Sadlej J. Phys. Chem. B 102 (1998) 8641
17. Rick S.W. J. Chem. Phys. 122 (2005) 094504
18. Batista E.R., Xantheas S.S., and Jonson H. J. Chem. Phys. 109 (1998) 4546
19. Batista E.R., Xantheas S.S., and Jonson H. J. Chem. Phys. 112 (2000) 3285
20. Keresit S., and Parker S.C. J. Am. Chem. Soc. 126 (2004) 10152
21. Ruan C.Y., Lobastov V.A., Vigliotti F., Chen S.Y., and Zewail A.H. Science 304 (2004) 80