Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation

Chemical Physics Letters

Volumn 253, Issue 3-4, 1996, Pages 201-208

  Pisani, Cesare ^a   Casassa, Silvia ^a   Ugliengo, Piero ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030567419     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00228-X     Document Type: Article

References (45)

1. [1] D. Eisenberg and W. Kauzmann, The structure and properties of water (Oxford University Press, Oxford, 1969).
2. [2] V.F. Petrenko and R.W. Whitworth, Structure of ordinary ice Ih, Special Report 94-4 (School of Physics and Space Research, The University of Birmingham, 1994).
3. [3] A.J. Leadbetter, R.C. Ward, J.W. Clark, P.A. Tucker, T. Matsuo and H. Suga, J. Chem. Phys. 82 (1985) 424.
4. [4] T. Matsuo, Y. Majima and H. Suga, Nature 299 (1986) 810.
5. [5] J.D. Bernal and R.H. Fowler, J. Chem. Phys. 1 (1933) 515.
6. [6] L. Pauling, J. Am. Chem. Soc. 57 (1935) 2680.
7. [7] R. Howe, J. Phys. (Paris) 48 (1987) C1-C599.
8. [8] P.G. Owston, J. Chim. Phys. 50 (1953) C13.
9. [9] E.R. Davidson and K. Morokuma, J. Chem. Phys. 81 (1984) 3741; B.J. Yoon, K. Morokuma and E.R. Davidson, J. Chem. Phys. 83 (1985) 1223.
10. [9] E.R. Davidson and K. Morokuma, J. Chem. Phys. 81 (1984) 3741; B.J. Yoon, K. Morokuma and E.R. Davidson, J. Chem. Phys. 83 (1985) 1223.
11. [10] O. Matsuoka, E. Clementi and M. Yoshimine, J. Chem. Phys. 64 (1976) 1351.
12. [11] C. Pisani, R. Dovesi and C. Roetti, Lecture notes in chemistry, Vol. 48 (Springer, Berlin, 1988).
13. [12] C. Pisani, J. Mol. Catal. 82 (1993) 229.
14. [13] P.W. Tasker, J. Phys. C 12 (1979) 4977.
15. [14] S. Casassa, A. Allouche and C. Pisani, in preparation.
16. [15] S.S. Xantheas, J. Chem. Phys. 100 (1994) 7523.
17. [16] M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Abdres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN 92, Revision A (Gaussian Inc., Pittsburgh, PA, 1992).
18. [17] S. Suhai, J. Chem. Phys. 101 (1994) 9766.
19. [18] R. Dovesi, V.R. Saunders and C. Roetti, CRYSTAL 92 user documentation (University of Turin, Turin, 1992).
20. [19] C. Pisani, F. Corà, R. Nada and R. Orlando, EMBED93 User documentation (University of Turin, Turin, 1993); C. Pisani, F. Corà, R. Nada and R. Orlando, Computer Phys. Commun. 82 (1994) 139.
21. [19] C. Pisani, F. Corà, R. Nada and R. Orlando, EMBED93 User documentation (University of Turin, Turin, 1993); C. Pisani, F. Corà, R. Nada and R. Orlando, Computer Phys. Commun. 82 (1994) 139.
22. [20] M. Causà, R. Dovesi, C. Pisani, R. Colle and A. Fortunelli, Phys. Rev. B 36 (1987) 891; J.P. Perdew, Phys. Rev. B 33 (1986) 8822; 34 (1986) 7406; J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1991) 12930.
23. [20] M. Causà, R. Dovesi, C. Pisani, R. Colle and A. Fortunelli, Phys. Rev. B 36 (1987) 891; J.P. Perdew, Phys. Rev. B 33 (1986) 8822; 34 (1986) 7406; J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1991) 12930.
24. [20] M. Causà, R. Dovesi, C. Pisani, R. Colle and A. Fortunelli, Phys. Rev. B 36 (1987) 891; J.P. Perdew, Phys. Rev. B 33 (1986) 8822; 34 (1986) 7406; J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1991) 12930.
25. [20] M. Causà, R. Dovesi, C. Pisani, R. Colle and A. Fortunelli, Phys. Rev. B 36 (1987) 891; J.P. Perdew, Phys. Rev. B 33 (1986) 8822; 34 (1986) 7406; J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1991) 12930.
26. [21] R. Dovesi, M. Causà, R. Orlando, C. Roetti and V.R. Saunders, J. Chem. Phys. 92 (1990) 7402.
27. [22] P. D'Arco, M. Causà, C. Roetti and B. Silvi, Phys. Rev. B 47 (1993) 3522.
28. [23] L. Ojamäe, K. Hermansson, C. Pisani, M. Causà and C. Roetti, Acta Cryst. B 50 (1994) 268.
29. [24] J.M. Besson, Ph. Pruzan, S. Klotz, G. Hamel, B. Silvi, R.J. Nelmes, J.S. Loveday, R.M. Wilson and S. Hull, Phys. Rev. B 49 (1994) 12540; B. Silvi, Phys. Rev. Lett. 73 (1994) 842; L. Ojamäe, K. Hermansson, R. Dovesi, C. Roetti and V.R. Saunders, J. Chem. Phys. 100 (1994) 2128.
30. [24] J.M. Besson, Ph. Pruzan, S. Klotz, G. Hamel, B. Silvi, R.J. Nelmes, J.S. Loveday, R.M. Wilson and S. Hull, Phys. Rev. B 49 (1994) 12540; B. Silvi, Phys. Rev. Lett. 73 (1994) 842; L. Ojamäe, K. Hermansson, R. Dovesi, C. Roetti and V.R. Saunders, J. Chem. Phys. 100 (1994) 2128.
31. [24] J.M. Besson, Ph. Pruzan, S. Klotz, G. Hamel, B. Silvi, R.J. Nelmes, J.S. Loveday, R.M. Wilson and S. Hull, Phys. Rev. B 49 (1994) 12540; B. Silvi, Phys. Rev. Lett. 73 (1994) 842; L. Ojamäe, K. Hermansson, R. Dovesi, C. Roetti and V.R. Saunders, J. Chem. Phys. 100 (1994) 2128.
32. [25] M.I. McCarthy, R.D. Poshusta, N.M. Harrison, A.C. Hess and S.S. Xantheas, Pacific NW Lab. Ann. Rept. (1993) 1-42; R.D. Poshusta, private communication (1995).
33. [25] M.I. McCarthy, R.D. Poshusta, N.M. Harrison, A.C. Hess and S.S. Xantheas, Pacific NW Lab. Ann. Rept. (1993) 1-42; R.D. Poshusta, private communication (1995).
34. [26] C. Pisani, F. Corà, R. Dovesi and R. Orlando, J. Electron Spectry. 82 (1994) 139.
35. [27] R. Nada, C.R.A. Catlow, C. Pisani and R. Orlando, Model. Simul. Mater. 1 (1993) 165.
36. [28] C. Pisani and U. Birkenheuer, Intern. J. Quantum Chem. Quantum Chem. Symp. 29 (1995) 221.
37. [29] F. Corà and C. Pisani, Computer Phys. Commun. 82 (1994) 187.
38. [30] W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
39. [31] M.J. Frisch, J.E. Del Bene, J.S. Binkley and H.F. Schaefer III, J. Chem. Phys. 84 (1986) 2279.
40. [32] R. Dovesi, C. Roetti, C. Freyria-Fava, M. Prencipe and V.R. Saunders, Chem. Phys. 156 (1991) 11.
41. [33] S.F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553; E.R. Davidson and D. Feller, Chem. Rev. 86 (1986) 681.
42. [33] S.F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553; E.R. Davidson and D. Feller, Chem. Rev. 86 (1986) 681.
43. [34] B.J. Rosenberg and I. Shavitt, J. Chem. Phys. 63 (1975) 2162.
44. [35] M.A. Spackman, J. Phys. Chem. 93 (1989) 7594; 94 (1991) 1288.
45. [35] M.A. Spackman, J. Phys. Chem. 93 (1989) 7594; 94 (1991) 1288.