Semi-empirical atomic charges for use in computational chemistry of molecular sieves

Journal of Molecular Catalysis A: Chemical

Volumn 134, Issue 1-3, 1998, Pages 63-77

  Louwen, Jaap N ^a   Vogt, Eelco T C ^b  

^a AKZO NOBEL CENTRAL RESEARCH   (Netherlands)

^b AKZONOBEL   (United States)

Author keywords

Computational chemistry; Molecular sieve; Semi empirical atomic charges

Indexed keywords

EID: 0032530507     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1381-1169(98)00023-5     Document Type: Conference Paper

References (33)

1. Mortier, Ghosh S.K., Shankar S. J. Am. Chem. Soc. 108:1986;4315.
2. Van Genechten K.A., Mortier W.J. Zeolites. 8:1988;273-283.
3. Van Genechten K.A., Mortier W.J., Geerlings P. J. Chem. Phys. 86:1987;5063-5071.
4. Uytterhoeven L., Mortier W.J., Geerlings P. J. Phys. Chem. Solids. 50:1989;479-486.
5. Dompas D.H., Mortier W.J., Kenter O.C.H., Jansen M.J.G., Verduijn J.P. J. Catal. 129:1991;19-24.
6. Lievens J.L., Verduijn J.P., Mortier W.J. Zeolites. 12:1992;690-697.
7. Lievens J.L., Verduijn J.P., Bons A.J., Mortier W.J. Zeolites. 12:1992;698-705.
8. De Tavernier S., Baekelandt B., Schoonheydt R.A. J. Phys. Chem. 95:1991;6322-6329.
9. Baekelandt B.G., Mortier W.J., Lievens J.L., Schoonheydt R. J. Am. Chem. Soc. 113:1991;6730-6734.
10. Ghanty T.K., Ghosh S.K. J. Am. Chem. Soc. 116:1994;8801-8802.
11. Rappé A.K., Goddard W.A. III J. Phys. Chem. 95:1991;3358-3363.
12. Ooms G., van Santen R.A., den Ouden C.J.J., Jackson R.A., Catlow C.R.A. J. Phys. Chem. 92:1988;4462-4465.
13. G. Ooms, R.A. van Santen, R.A. Jackson, C.R.A. Catlow, in: P.J. Grobet, et al. (Eds.), Innovation in Zeolite Materials Science, Elsevier, Amsterdam, 317-322.
14. Rappé A.K., Casewitt C.J., Colwell K.S., Goddard W.A. III, Skiff W.M. J. Am. Chem. Soc. 114:1992;10024-10035.
15. Casewitt C.J., Colwell K.S., Rappé A.K. Am. J. Chem. Soc. 114:1992;10035-10046.
16. Kramer G.J., Farragher N.P., van Beest B.W.H., van Santen R.A. Phys. Rev. B. 43:1991;5068-5080.
17. M.J. Sanders, M. Leslie, C.R.A. Catlow, J. Chem. Soc, Chem. Commun., 1984, 1271-1273.
18. de Man A.J.M., Vogt E.T.C., van Santen R.A. J. Phys. Chem. 96:1992;10460-10466.
19. Van Duin A.C.T., Baas J.M.A., Van de Graaf B. J. Chem. Soc., Faraday Trans. 90:1994;2881-2895.
20. de Vos Burghart E., Vogt E.T.C., van de Graaf B., van Bekkum H. J. Chem. Soc., Faraday Trans. 88:1992;2761-2769.
21. Smirnov K.S., van de Graaf B. Faraday Trans. 92:1996;2469-2475.
22. E. de Vos Burghart, PhD Thesis, TU Delft, 1992.
23. J.C. Slater, The Self-Consistent Field for Molecules and Solids: Quantum Theory of Molecules, Vol. 4, McGraw-Hill, New York, 1974.
24. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley-Interscience, New York, 1986.
25. Nishimoto K., Mataga N. Z. Phys. Chem. (Frankfurt). 12:1957;335.
26. Ohno K. Theor. Chim. Acta. 2:1964;219.
27. E. Teunissen, PhD Thesis, TU Eindhoven, 1994.
28. Baerends E.J., Ellis D.E., Ros P. Chem. Phys. 2:1973;71.
29. Boerrigter P.M., te Velde G., Baerends E.J. Int. J. Quant. Chem. 33:1988;78.
30. Ziegler T., Rauk A. Theoret. Chim. Acta. 46:1977;1.
31. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200.
32. Stoll H., Golka E., Preus H. Theor. Chim. Acta. 55:1986;29.
33. Jackson R.A., Catlow C.R.A. Mol. Simulation. 1:1988;207-224.