Density functional studies of the n.aσ charge-transfer complex between sulfur dioxide and chlorine monofluoride

Journal of Physical Chemistry A

Volumn 102, Issue 45, 1998, Pages 8974-8978

  Garcia, America ^a,b   Elorza, Jose M ^a   Ugalde, Jesus M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b UNIVERSIDAD DE ORIENTE   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0343614704     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981988a     Document Type: Article

References (40)

1. Schack, C. J.; Wilson, R. D. Inorg. Chem. 1970, 9, 311.
2. Cotti, G.; Holloway, J. H.; Legon, A. C. Chem. Phys. Lett. 1996, 255, 401.
3. Legon, A. C.; Rego, C. A. J. Chem. Soc. Faraday Trans. 1990, 86, 1915.
4. Legon, A. C. Chem. Commun. 1996, 109.
5. Mulliken, R. S.; Pearson, W. B. Molecular Complexes; Wiley-Interscience: New York, 1969.
6. Legon, A. C.; Millen, D. J. Fararday Discuss. Chem. Soc. 1982, 73, 71.
7. Legon, A. C.; Millen, D. J. Chem. Soc. Rev. 1987, 16, 467.
8. Chalasinski, G.; Szczesniak, M. M. Chem. Rev. 1994, 94, 1723.
9. Chalasinski, G.; Gutowski, M. Chem. Rev. 1988, 88, 943.
10. Hobza, P.; Zahradnik, R. Chem. Rev. 1988, 88, 871.
11. Kobayashi, T.; Matsuzawa, H.; Iwata, S. Bull. Chem. Soc. Jpn. 1994, 67, 3172.
12. Laird, B. B.; Ross, R. B.; Ziegler, T. Chemical Applications of Density-Functional Theory; ACS Symp. Ser. No. 629; American Chemical Society: Washington, DC, 1996.
13. Scuseria, G. E. J. Chem. Phys. 1992, 97, 7528.
14. Kristyan, S.; Pulay, P. Chem. Phys. Lett. 1994, 229, 175.
15. Perez-Jorda, J. M.; Becke, A. D. Chem. Phys. Lett. 1995, 233, 134.
16. Ruiz, E.; Salahub, D. R.; Vela, A. J. Phys. Chem. 1996, 100, 12265.
17. Zhang, J.; Zhao, C.-Y.; You, X.-Z. J. Phys. Chem. A 1997, 101, 2879.
18. Garcia, A.; Cruz, E. M.; Sarasola, C.; Ugalde, J. M. J. Phys. Chem. A 1997, 101, 3021.
19. Ugalde, J. M.; Sarasola, C.; Aguado, M. J. Phys. B 1994, 27, 423.
20. Becke, A. D. J. Chem. Phys., 1993, 98, 5648.
21. Garcia, A.; Cruz, E. M.; Sarasola, C.; Ugalde, J. M. J. Mol. Struct. (Theochem) 1996, 363, 279.
22. Garcia, A.; Cruz, E. M.; Sarasola, C.; Ugalde, J. M. J. Mol. Struct. (Theochem) 1997, 397, 191.
23. (a) Mc Lean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
24. (b) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
25. (a) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys.; 1992, 96, 6796,
26. b) Kendall, R. A.; Dunning, T. H., Jr. y R. J. Harrison; J. Chem. Phys. 1992, 96, 6796.
27. (c) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewsta, 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.; Gonzalez, C.; Pople, J. A. Gaussian 94/DFT (Revision A.1); Gaussian, Inc.: Pittsburgh, PA, 1995.
29. For a complete explanation of the acronyms used in this paper, see: Frisch, M. J.; Frisch, E.; Foresman, J. B. Gaussian 94 User's Reference; Gaussian Inc.: Pittsburgh, PA 1995; pp 58-63.
30. (a) Boyds, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
31. (b) Schwenke, D. W.; Truhlar, B. D. J. Chem. Phys. 1985, 82, 2418.
32. Read, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
33. Glendening, A. E.; Read, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1.
34. Legon, A. C.; Rego, C. A.; Wallwork, A. L. J. Chem. Phys. 1992, 97, 3050.
35. Evans, C. M.; Legon, A. C. Chem. Phys. 1995, 198, 119.
36. Bloemink, H. I.; Cooke, S. A.; Hinks, K.; Legon, A. C.; Thorn, J. C. J. Chem. Soc. Faraday Trans. 1995, 91, 1891.
37. Bohm, D. Quantum Theory; Pretince-Hall: Englewood Cliffs, NJ, 1951; p 340.
38. Margenau, H.; Lewis, M. Rev. Mod. Phys. 1959, 31, 569. See especially pp 594-596.
39. Garcia, A.; Elorza, J. M.; Ugalde, J. M. J. Phys. Chem., submitted.
40. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes; Cambridge University Press: Cambridge, England, 1986.