When is H2O not water?

Journal of Chemical Physics

Volumn 127, Issue 24, 2007, Pages

  Pickard, Chris J ^a   Needs, R J ^b  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; METASTABLE PHASES; MOLECULAR STRUCTURE; SYNTHESIS (CHEMICAL);

CRYSTALLINE METASTABLE PHASES; HYDROGEN MOLECULES; STABLE STRUCTURES; WATER MOLECULES;

WATER ANALYSIS;

HYDROGEN; OXYGEN; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CRYSTALLIZATION; HYDROGEN BOND; PHASE TRANSITION; RAMAN SPECTROMETRY; THERMODYNAMICS; X RAY DIFFRACTION;

ALGORITHMS; CRYSTALLIZATION; HYDROGEN; HYDROGEN BONDING; MODELS, MOLECULAR; OXYGEN; PHASE TRANSITION; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; WATER; X-RAY DIFFRACTION;

EID: 37549008699     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2812268     Document Type: Article

References (21)

1. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999).
2. C. G. Salzmann, P. G. Radaelli, A. Hallbrucker, E. Mayer, and J. L. Finney, Science 311, 1758 (2006).
3. C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, and M. Parrinello, Science 283, 44 (1999).
4. A. F. Goncharov, N. Goldman, L. E. Fried, J. C. Crowhurst, I.-F. W. Kuo, C. J. Mundy, and J. M. Zaug, Phys. Rev. Lett. 94, 125508 (2005).
5. K. Aoki, H. Yamawaki, M. Sakashita, and H. Fukithisa, Phys. Rev. Lett. 76, 784 (1996).
6. V. V. Struzhkin, A. F. Goncharov, R. J. Hemley, and H.-K. Mao, Phys. Rev. Lett. 78, 4446 (1997).
7. M. Bernasconi, P. L. Silvestrelli, and M. Parrinello, Phys. Rev. Lett. 81, 1235 (1998).
8. A. F. Goncharov, V. V. Struzhkin, H.-K. Mao, and R. J. Hemley, Phys. Rev. Lett. 83, 1998 (1999).
9. W. L. Mao, H.-K. Mao, Y. Meng, P. J. Eng, M. Y. Hu, P. Chow, Y. Q. Cai, J. Shu, and R. J. Hemley, Science 314, 636 (2006).
10. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
11. C. J. Pickard and R. J. Needs, Phys. Rev. Lett. 97, 045504 (2006).
12. G. Csányi, C. J. Pickard, B. D. Simons, and R. J. Needs, Phys. Rev. B 75, 085432 (2007).
13. C. J. Pickard and R. J. Needs, Nat. Phys. 3, 473 (2007).
14. S. J. Clark, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. 220, 567 (2005).
15. H. K. Mao and R. J. Hemley, Rev. Mod. Phys. 66, 671 (1994).
16. S. K. Sharma, H. K. Mao, and P. M. Bell, Phys. Rev. Lett. 44, 886 (1980).
17. Y. Akahama and H. Kawamura, Phys. Rev. B 54, 015602 (1996).
18. CCDC MERCURY 1.4.1.
19. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
21. D. P. O'Neill and P. W. M. Gill, Mol. Phys. 103, 763 (2005).