Pair population analysis within AIM theory

Journal of Physical Chemistry A

Volumn 104, Issue 40, 2000, Pages 9130-9135

  Bochicchio, Roberto ^a,c   Ponec, Robert ^a   Lain, Luis ^b   Torre, Alicia ^a  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

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

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; MATHEMATICAL MODELS; MOLECULES; NUMERICAL METHODS; QUANTUM THEORY;

LEWIS ELECTRON PAIR MODEL; PAIR POPULATION ANALYSIS; QUANTUM CHEMISTRY;

ELECTRONIC STRUCTURE;

EID: 0034300192     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001062e     Document Type: Article

References (54)

1. Lewis, G. N. J. Am. Chem. Soc. 1916, 33, 762.
2. Hehler, W.; London, F. Z. Phys. 1927, 44, 455.
3. Rumer, G. Göltingen Nachr. 1932, 377.
4. Lennard-Jones, J. Proc. R. Soc. 1942, 38, 433.
5. Ruedenberg, K.; Edmiston, C. J. Chem. Phys. 1965, 43, S97.
6. Millie, P.; Levy, B.; Berthier, G. In Localization and delocalisation in quantum chemistry; Chalvet, O., Daudel, R., Diner, S., Malrieu, J. P., Eds.; D. Reidel: Dordrecht, 1975; Vol. l, p 59.
7. Brion, H.; Daudel, R.; Odiot, S. J. Chim. Phys. 1954,57, 358, 553.
8. Aslangul, C.; Kottis, P.; Constanciel, R.; Daudel, R. Adv. Quantum Chem. 1972, 6, 259.
9. Hiberty, P. C. Int. J. Quantum Chem. 1981, 19, 259.
10. Cooper, D. L.; Gerratt, J.; Raimondi, M. Adv. Chem. Phys. 1987, 69, 319.
11. Leroy, G.; Peters, D.; Tihange, M. Theochem 1985, 123, 243.
12. Gopinathan, M. S.; Jug, K. Theor. Chim. Acta 1983, 63, 497.
13. Weinhold, F.; Wilson, E. B. J. Chem. Phys. 1967, 47, 2298.
14. Julg, A.; Julg, P. Int. J. Quantum Chem. 1978, 13, 483.
15. Mel-Levy. J. Am. Chem. Soc. 1976, 98, 6849.
16. Bader, F. F. W. Ace. Chem. Res. 1975, S, 34.
17. Salem, L. Nouv. J. Chem. 1978, 2, 559.
18. Wang, J.; Smith, V. H. Jr. Int. J. Quantum Chem. 1994, 49, 147.
19. Constanciel, R.; Daudel, R.; Gallais, F. C. R. Acad. Sei. Paris 1981, 292, 1387.
20. Constanciel, R.; Esnault, L. In Localization and delocalization in quantum chemistry; Chalvet, O., Daudel, R., Diner, S., Malrieu, J. P., Eds.; D. Reidel: Dordrecht, 1975; Vol. 2, p 3.
21. Becke, A. D.; Edcombe, N. J. Chem. Phys. 1990, 92, 5397.
22. Savin, A.; Jepsen, J.; Andersen, O. K.; Preuss, H.; v. Schnering, H. G. Angew. Chem., Int. Ed. Engl. 1992, 31, 187.
23. Ponec, R.; Strnad, M. Int. J. Quantum Chem. 1994, 50. 43.
24. Ponec, R. Collect. Czech. Chem. Commun. 1994, 59, 555.
25. Ponec, R. Croat. Client. Acta 1994, 67, 55.
26. Cooper, D. L.; Ponec, R.; Thorsteinsson, T.; Raos, G. Int. J. Quantum Chem. 1996, 57, 501.
27. Ponec, R.; Uhlik, F. Theochem 1997, 391, 159.
28. Bader, R. F. W. Atoms in Molecules. A quantum theory; Clarendon Press: Oxford, UK, 1994.
29. Fradera, X.; Austen, M. A.; Bader. R. F. W. J. Phys. Chem. A 1999, 103, 304.
30. Bigel, W. A.; Kuttzelnigg, W. Adv. Quantum Chem. 1970,5, 214.
31. Torre, A.; Lain, L. J. Phys. A 1998, 31, 5811.
32. Wiberg, K. B. Tetrahedron 1968, 24, 1083.
33. Mayer, I. Chem. Phys. Lett. 1983, 77, 270.
34. Ponec, R.; Jug, K. Int. J. Quantum Chem. 1996, 60, 75.
35. Ponec, R.; Bochicchio, R. Int. J. Quantum Chem. 1995, 54, 99.
36. Ponec, R.; Uhlik, F.; Cooper, D. L. Croat. Chem. Acta 1995, 68, 149.
37. Bader, R. F. W.; Stephens, M. E. J. Am. Chem. Soc. 1975, 97, 7391.
38. Angyan, J. G.; Rosta, E.; Surjan, P. Chem. Phys. Lett. 1999, 299, 1.
39. Ponec, R. Int. J. Quantum Chem. 1998, 69, 193.
40. 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.; Gonzales, C.; Pople, J. A. Gaussian 94, revision D.4; Gaussian Inc.: Pittsburgh, PA, 1995.
41. Dunning, T. H. Jr.; Hay, J. P. In Modern Theoretical Chemistry; Schaefer, H. F. III., Ed.; Plenum Press: New York, 1967; pp 1-28.
42. Pauling, L. General Chemistry, 3rd ed.; Freeman: San Francisco, 1970; p 913.
43. Weisbecker, C. S.; Liebman, J. F. Struct. Chem. 1996, 7, 1.
44. Bochichio, R.; Ponec, R.; Uhlik, F. Inorg. Chem. 1997, 36, 5363.
45. Ponec, R.; Mayer I. J. Phys. Chem. 1997, 101, 1738.
46. Ponec, R.; Uhlik, F. Croat. Chem. Acta 1996, 69, 941.
47. Bochichio, R.; Ponec, R.; Lain, L.; Torre, A. J. Phys. Chem. A 1998, 102, 7176.
48. Mundim, K. C.; Giambiagi, M.; Giambiagi, M. S, J. Phys. Chem. 1994,98,6118.
49. Giambiagi, M.; Giambiagi, M. S.; Mundim, K. C. Struct. Chem. 1990, 1, 123.
50. Sannigrahi, A. B.; Kar, T. K. Chem. Phys. Lett. 1990, 173, 569.
51. Kar, T.; Sanchez-Marcos, E. Chem. Phys. Lett. 1992, 192, 14.
52. Sannigrahi, A. B.; Kar, T. Chem. Phys. Lett. 1999, 299, 518.
53. Sannigrahi, A. B.; Kar, T. Theochem 2000, 496, 1.
54. Bochicchio, R.; Ponec, R.; Lain, L.; Torre, A. Theor. Chem. Ace., in press.