CATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I

International Journal of Quantum Chemistry

Volumn 96, Issue 4, 2004, Pages 321-332

  Ruette, F ^a   Sanchez M ^b   Martorell, G ^a   Gonzalez C ^c   Anez R ^a   Sierraalta, A ^a   Rincon L ^d   Mendoza, C ^e  

^a INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^b UNIVERSIDAD CENTRAL DE VENEZUELA   (Venezuela)

^c NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^d FACULTAD DE CIENCIAS   (Venezuela)

^e INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

Author keywords

Catalysis; CATIVIC; Parametric method; Semiempirical; Zeolite

Indexed keywords

ADSORPTION; BINDING ENERGY; CATALYSIS; CHEMICAL BONDS; CHEMISORPTION; COMPUTATION THEORY; COMPUTER SIMULATION; DIFFUSION; DOPING (ADDITIVES); HAMILTONIANS; IRON; ZEOLITES;

CATIVIC; PARAMETRIC METHOD; QUANTUM CHEMISTRY; SEMIEMPIRICAL;

QUANTUM THEORY;

EID: 0842333979     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10719     Document Type: Conference Paper

References (46)

1. Bredow, T.; Geudtner, G.; Jug, K. J Comput Chem 2001, 22, 861, and references therein.
2. Pearl, G. M.; Zerner, M. C. J Am Chem Soc 1999, 121, 399, and references therein.
3. Cundari, T. R.; Deng, J. J Chem Info Comput Sci 1999, 39, 376.
4. Sizova, O. V.; Baranovski, V. I. J Comput Chem 1995, 16, 586.
5. Jomoto, T.; Lin, J. J Mol Struct Theochem 2002, 577, 143, and references therein.
6. Ma, X.; Schobert, H. H. J Mol Catal A 2000, 160, 409, and references therein.
7. Voityuk, A. A.; Rösch, N. J Phys Chem 2000, 104, 4089.
8. Dewar, M. J. S.; Lo, D. H. J Am Chem Soc 1971, 93, 7201.
9. Blyholder, G.; Head, J.; Ruette, F. Theor Chim Acta 1982, 60, 429.
10. Rodríguez, L. J.; Ruette, F.; Castro, G. R.; Ludena, P. V.; Hernández, A. J. Theor Chim Acta 1990, 77, 39.
11. Rodríguez, L. J.; Ruette, F.; Rossa-Brussin, M. J Mol Catal 1990, 62, 199.
12. Rincón, L.; Ruette, F.; Hernández, A. J Mol Struct 1992, 254, 395.
13. Romero, M.; Primera, J.; Sánchez, M.; Sierraalta, A.; Brassesco, S.; Bravo, J.; Ruette, F. Folia Chim Theor Latina 1995, XXIII, 45.
14. Primera, J. R.; Romero, M.; Sánchez, M.; Sierralta, A.; Ruette, F. J Mol Struct Theochem 1999, 469, 177.
15. Romero, M.; Sánchez, M.; Sierraalta, A.; Rincón, L.; Ruette, F. J Chem Info Comput Sci 1999, 39, 543.
16. Ruette, F.; González, C.; Octavio, A. J Mol Struct Theochem 2001, 537, 17.
17. Ruette, F.; Marcantognini, A. M.; Karasiev, V. J Mol Struct Theochem (in press).
18. Ruette, F.; Sierraalta, A.; Hernández, A. In: Ruette, F., ed. Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis; Kluwer: Dordrecht, The Netherlands, 1992; p 320 and references therein.
19. Ruette, F.; Poveda, F. M.; Sierraalta, A.; Sánchez, M.; Rodríguez-Arias, A. N. J Mol Catal 1997, 119, 335.
20. Lathiotakis, N. N.; Andriotis, A. N.; Menon, M.; Connolly, J. J Chem Phys 1996, 104, 992.
21. Semiempirical Methods: Is There a Future? J Mol Struct Theochem 1997, 401 (special issue), 193.
22. Sierraalta, A.; Ruette, F.; Machado, E. Int J Quantum Chem 1998, 70, 113.
23. Bader, R. F. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, UK, 1990.
24. Sierraalta A.; Ruette, F. J Mol Catal A 1996, 109, 227.
25. Sánchez, M.; Ruette, F. J Mol Struct Theochem 1992, 254, 335.
26. Ruette, F.; González, C.; Sánchez, M. J Mol Struct Theochem 2001, 537, 17.
27. Pople, J. A.; Beveridge, D. L. Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970.
28. Neymeyr, K; Seelig, F. F. Int J Quantum Chem 1995, 53, 515, and references therein.
29. Moore, C. E. Atomic Energy Levels, vols. 1-3, National Standard Reference Data Series; National Bureau of Standards: Washington, DC, 1971.
30. González, C. In: Alvarez, L. J., ed. Métodos Computacionales en la Catálisis; UNAM, CYTED: Mexico (in press).
31. Slater, J. C. Quantum Theory of Atomic Structure, vols. I and II; McGraw-Hill: New York, 1960.
32. Ruette, F.; Sánchez, M.; Mendoza, C.; Sierraalta, A.; Martorell, G.; González, C. Int J Quantum Chem (in press).
33. Bermudez, A. J.; Añez, R.; Sierraalta, A.; Sánchez, M.; Ruette, F. (to be submitted).
34. Handbook of Chemistry and Physics, 53rd ed.; CRC Press: Cleveland, OH, 1973; p F-183.
35. Rosen, B. Selected Constants Ppectroscopic Data Relative to Diatomic Molecules; Pergamon Press: New York, 1970.
36. Koseki, S.; Gordon, M. S.; Schmidt, M. W.; Matsunaga, N. J Phys Chem 1995, 99, 12764.
37. Ornellas, F. R.; Iwata, S. Chem Phys 1998, 232, 95.
38. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; González, C.; Pople, J. A. Gaussian 94, revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
39. Bader R. F. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, UK, 1990.
40. Aray, Y.; Rodríguez, J.; Vega, D.; Rodríguez-Arias, E. N. Angew Chem 2000, 112, 3968, and references therein.
41. Biegler-Konig, F. W.; Bader, R. F. W.; Tang, T. H. J Comput Chem 1982, 3, 317.
42. Ruette, F.; Poveda, F. M.; Sierraalta A.; Rivero, J. Surf Sci 1996, 349, 241.
43. Ruette, F.; Poveda, F. M. In: Ilisca, E.; Makoshi, K. Electron Processes at Solid Surfaces; World Scientific: Singapore, 1996; p 303-327.
44. Rincón, L.; Almeida, R. Chem Phys Lett 2000, 323, 416.
45. Poveda, F. M.; Fernández-Sanz, J.; Ruette, F. J Mol Catal A 2003, 191, 101.
46. Ruette, F.; González, C. Chem Phys Lett 2002, 359, 428.