H-Chabazite with variable Si/Al ratio: Stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach

Chemical Physics Letters

Volumn 318, Issue 1-3, 2000, Pages 247-255

  Ugliengo, P ^a   Civalleri, B ^a   Zicovich Wilson, C M ^b   Dovesi, R ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b INSTITUTO DE TECNOLOGÍA QUÍMICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001147959     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(00)00018-X     Document Type: Article

References (33)

1. Yuen L., Zones S.I., Harris T.V., Gallegos E.J., Auroux A. Microporous Mater. 2:1994;105.
2. M-J. Diaz-Cabanas, P.A. Barrett, M.A. Camblor, Chem. Commun. (1998) 1881.
3. Smith L.J., Davidson A., Cheetham A.K. Catal. Lett. 49:1997;143.
4. Jeanvoine Y., Angyan J.G., Kresse G., Hafner J. J. Phys. Chem. B. 102:1998;5573.
5. Shah R., Gale J.D., Payne M.C. Phase Transitions. 61:1997;67.
6. Shah R., Gale J.D., Payne M.C. J. Phys. Chem. 100:1996;11688.
7. Becke A.D. J. Chem. Phys. 98:1993;5648.
8. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
9. GAUSSIAN 98, Revision A.7, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
10. C. Pisani, R. Dovesi, C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Solids, in: Lecture Notes in Chemistry, vol. 48, Springer, Berlin, 1988.
11. V.R. Saunders, R. Dovesi, C. Roetti, M. Causà, N.M. Harrison, R. Orlando, C.M. Zicovich-Wilson, CRYSTAL-98 User's Manual, Università di Torino, Torino, 1999.
12. Civalleri B., Zicovich-Wilson C.M., Ugliengo P., Saunders V.R., Dovesi R. Chem. Phys. Lett. 292:1998;394.
13. Civalleri B., Casassa S., Garrone E., Pisani C., Ugliengo P. J. Phys. Chem. 103:1999;2165.
14. Ugliengo P., Civalleri B., Dovesi R., Zicovich-Wilson C.M. Phys. Chem. Chem. Phys. 1:1999;545.
15. Orlando R., Dovesi R., Ugliengo P., Roetti C., Saunders V.R. Int. J. Inorg. Mater. 1:1999;147.
16. Brandle M., Sauer J., Dovesi R., Harrison N.M. J. Chem. Phys. 23:1998;10379.
17. Haase F., Sauer J., Hutter J. Chem. Phys. Lett. 266:1997;397.
18. Stich I., Gale J.D., Terakura K., Payne M.C. Chem. Phys. Lett. 283:1998;402.
19. GULP (the General Utility Lattice Progam) written and developed by J.D. Gale, Royal Institution/Imperial College, London, UK, 1992-1994.
20. Gale J.D. J. Chem. Soc., Faraday Trans. 93:1997;629.
21. Sierka M., Sauer J. Faraday Discuss. 106:1997;41.
22. Zicovich-Wilson C.M., Dovesi R. Int. J. Quant. Chem. 67:1998;299.
23. Zicovich-Wilson C.M., Dovesi R. Chem. Phys. Lett. 277:1997;227.
24. Becke A.D. J. Chem. Phys. 88:1988;2547.
25. Senchenya I.N., Garrone E., Ugliengo P. J. Mol. Struct. (THEOCHEM). 368:1997;93.
26. Lindberg B. J. Chem. Phys. 88:1988;3805.
27. P. Ugliengo, ANHARM - A program to solve monodimensional nuclear Schrödinger equation, 1989, unpublished.
28. Lamberti C., Bordiga S., Zecchina A., Carati A., Fitch A.N., Artioli G., Petrini G., Salvalaggio M., Marra G.L. J. Catal. 183:1999;222.
29. Civalleri B., Garrone E., Ugliengo P. J. Phys. Chem. B. 102:1998;2373.
30. Sastre G., Lewis D.W. J. Chem. Soc., Faraday Trans. 94:1998;3049.
31. D.W. Lewis, G. Sastre, Chem. Commun. (1999) 349.
32. I.N. Levine, Quantum Chemistry, Allyn and Bacon Inc., Newton, 1983, p. 404.
33. R. Daudel, G. Leroy, D. Peeters, M. Sana, Quantum Chemistry Wiley, Belfast, 1983, p. 380.