The katoite hydrogarnet Si-free Ca3Al2([OH] 4)3: A periodic Hartree-Fock and B3-LYP study

Journal of Chemical Physics

Volumn 121, Issue 2, 2004, Pages 1005-1013

  Pascale, F ^a   Ugliengo, P ^b   Civalleri, B ^b   Orlando, R ^c   D'Arco, P ^a   Dovesi, R ^b,d  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITY OF TURIN   (Italy)

^c UNIVERSITY OF EASTERN PIEDMONT   (Italy)

^d INFM   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL MODIFICATION; GARNETS; GAUSSIAN NOISE (ELECTRONIC); HAMILTONIANS; HYBRID COMPUTERS; HYDROGEN FUELS; MECHANICAL ALLOYING; MOLECULAR STRUCTURE; QUANTUM CRYPTOGRAPHY; VIBRATION CONTROL;

ANHYDROUS MINERALS (NAMS); EARTH MANTLES; HYDROGARNETS; KATOITE;

CALCIUM COMPOUNDS;

EID: 3242706032     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1760075     Document Type: Article

References (59)

1. D. T. Griggs and J. D. Blacic, Science 147, 292 (1965).
2. R. W. T. Wilkins and W. Sabine, Am. Mineral. 58, 508 (1973).
3. A. Beran and A. Putnis, Phys. Chem. Miner. 9, 57 (1983).
4. G. R. Rossman and R. D. Aines, Am. Mineral. 76, 1153 (1991).
5. R. H. Nobes, E. V. Akhmatskaya, V. Milman, J. A. White, B. Winkler, and C. J. Pickard, Am. Mineral. 85, 1706 (2000).
6. D. Bell and G. Rossman, Science 255, 1391 (1992).
7. E. Passaglia and R. Rinaldi, Bull. Mineral. 107, 605 (1984).
8. M. Sacerdoti and E. Passaglia, Bull. Mineral. 108. l (1985).
9. G. Lager and R. V. Dreele, Am. Mineral. 81, 1097 (1996).
10. G. Lager, T. Armbruster, and J. Faber, Am. Mineral. 72, 756 (1987).
11. G. A. Lager. T. Ambruster, F. J. Rotella, and G. R. Rossman, Am. Mineral. 74, 840 (1989).
12. H. Olijnyk, E. Paris, C. A. Geiger, and G. A. Lager. J. Geophys. Res. 96(B9), 14313 (1991).
13. C. Ceccarelli, G. A. Jeffrey, and R. Taylor, J. Mol. Struct. 70, 255 (1981).
14. R. D. Aines and G. R. Rossman, Am. Mineral. 69, 1116 (1984).
15. R. D. Aines, S. H. Kirby, and G. R. Rossman, Phys. Chem. Miner. 11, 204 (1984).
16. R. D. Aines and G. R. Rossman, J. Geophys. Res. 89, 4059 (1984).
17. C. A. Geiger, A. Stahl, and G. R. Rossman, Eur. J. Mineral. 12, 259 (2000).
18. D. R. Bell, P. D. Ihinger, and G. R. Rossman, Am. Mineral. 80, 465 (1995).
19. G. Rossman, Rev. Mineral. 18, 193 (1988).
20. 4 Substitution in Garnet, Highpressure Research: Application to Earth and Planetary Sciences, edited by Y. Syono and M. H. Manghnani (American Geophysical Union, Washington, D.C., 1978).
21. M. Schoenitz and A. Navrotsky, Am. Mineral. 84, 389 (1999).
22. G. A. Lager, R. T. Downs, M. Origlieri, and R. Garoutte, Am. Mineral. 87, 642 (2002).
23. R. H. Nobes, E. V. Akhmatskaya, V. Milman, B. Winkler, and C. J. Pickard, Comput. Mater. Sci. 17, 141 (2000).
24. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
25. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
26. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
27. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH Verlag GmbH, Weinheim, 2000).
28. P. Baranek, A. Lichanot, R. Orlando, and R. Dovesi, Chem. Phys. Lett. 340, 362 (2001).
29. B. Civalleri, C. M. Zicovich-Wilson, P. Ugliengo, V. R. Saunders, and R. Dovesi, Chem. Phys. Lett. 292, 394 (1998).
30. M. Catti, P. Ugliengo, and B. Civalleri, J. Phys. Chem. B 104, 7259 (2000).
31. F. Pascale, P. Ugliengo, B. Civalleri, R. Orlando, P. D'Arco, and R. Dovesi, J. Chem. Phys. 117, 5337 (2002).
32. B. Civalleri, S. Casassa, E. Garrone, C. Pisani. and P. Ugliengo, J. Phys. Chem. B 103, 2165 (1999).
33. B. Civalleri and P. Ugliengo, J. Phys. Chem. B 104, 9491 (2000).
34. C. Zicovich-Wilson and R. Dovesi, Int. J. Quantum Chem. 67, 299 (1998).
35. C. Zicovich-Wilson and R. Dovesi, Chem. Phys. Lett. 277, 227 (1997).
36. V. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. Zicovich-Wilson, N. Harrison, K. Doll, B. Civalleri, I. Bush, P. D'Arco, and M. Llunell, CRYSTAL 2003 User's Manual (Università di Torino, Torino. 2003).
37. K. Doll, N. M. Harrison. and V. R. Saunders, Int. J. Quantum Chem. 82, 1 (2001).
38. K. Doll, Comput. Phys. Commun. 137, 74 (2001).
39. R. Orlando, V. R. Saunders, and R. Dovesi (unpublished).
40. R. Orlando (unpublished).
41. B. Civalleri, P. D'Arco, R. Orlando, V. R. Saunders, and R. Dovesi, Chem. Phys. Lett. 348, 131 (2001).
42. H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
43. www.crystal.unito.it/basis.html
44. B. Lindberg, J. Chem. Phys. 88, 3805 (1988).
45. P. Ugliengo, ANHARM, a program to solve the monodimensional nuclear Schrödinger equation, 1989.
46. P. Ugliengo, D. Viterbo, and G. Chiari. www.theochem.unito.it/moldraw/ moldraw.html
47. P. Ugliengo, D. Viterbo, and G. Chiari, Z. Kristallogr. 207, 9 (1993).
48. C. Cason, T. Froehlich, N. Kopp, and R. Parker, www.povray.org
49. G. A. Novak and G. V. Gibbs, Am, Mineral. 56, 791 (1971).
50. M. Schoenitz and A. Navrotsky, Am. Mineral. 84, 389 (1999).
51. 5Pascals) Pressure and at Higher Temperatures", U.S. Geological Survey Bulletin 1452, 1978.
52. P. D'Arco, F. Freyria Fava, R. Dovesi, and V. R. Saunders, J. Phys.: Condens. Matter 8, 8815 (1996).
53. S. Kieffer, U.S. Geological Survey 18, 862 (1980).
54. M. Mérawa, M. Llunell, R. Orlando, M. Gelize-Duvignau, and R. Dovesi, Chem. Phys. Lett. 368, 7 (2003).
55. K. Wright, R. Freer, and C. R. A. Catlow, Phys. Chem. Miner. 20, 500 (1994).
56. J. Poirier, Introduction to the Physics of the Earth's Interior (Cambridge University Press, Cambridge, UK, 1991), p. 64.
57. A. R. Oganov, M. J. Gillan, and G. D. Price, J. Chem. Phys. 118, 10174 (2003).
58. L. Smrock, J. Appl. Crystallogr, 20, 320 (1987).
59. Handbook of Chemistry and Physics (CRC, Boca Raton, 1987).