Chemical bonding in the N2 molecule and the role of the quantum mechanical interference effecť

Journal of Physical Chemistry A

Volumn 113, Issue 45, 2009, Pages 12541-12548

  Cardozo, Thiago Messias ^a   Nascimento, Marco Antonio Chaer ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; MOLECULES; QUANTUM CHEMISTRY; QUANTUM THEORY;

CHEMICAL BONDINGS; ENERGY PARTITIONING; INDEPENDENT PARTICLE MODELS; INTEFERENCE; INTERFERENCE EFFECTS; PRODUCT FUNCTIONS; QUANTUM-MECHANICAL INTERFERENCE; REFERENCE ENERGY;

CHEMICAL BONDS;

EID: 70449380337     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp903963h     Document Type: Article

References (40)

1. Bader, R. F. W.; Bandrauk, A. D. J. Chem. Phys. 1968, 49, 1653.
2. Driessler, F.; Kutzelnigg, W. Theor. Chim. Acta 1976, 43, 1.
3. Spackman, M. A.; Maslen, E. N. J. Phys. Chem. 1986, 90, 2020.
4. Kutzelnigg, W. The Physical Origin of the Chemical Bond. In Theoretical Models of Chemical Binding; Maksic, Z. B., Ed.; SpringerVerlag: Heidelberg, 1990; Vol.2, p 1.
5. Esterhuysen, C.; Frenking, G. Theor. Chem. Acc. 2004, 111, 381.
6. Krapp, A.; Bickelhaupt, F. M.; Frenking, G. Chem,-Eur. J. 2006, 12, 9196.
7. Ponec, R.; Cooper, D. L. Faraday Discuss. 2007, 135, 31.
8. Ruedenberg, K. Rev. Mod. Phys. 1962, 34, 326.
9. Wilson, C. W., Jr.; Goddard, W. A., III. Chem. Phys. Lett. 1970, 5, 45.
10. Feinberg, M. J.; Ruedenberg, K. J. Chem. Phys. 1971, 54, 1495.
11. Wilson, C. W., Jr.; Goddard, W. A., III. Theor. Chim. Acta 1972, 26, 195.
12. Wilson, C. W., Jr.; Goddard, W. A., III. Theor. Chim. Acta 1972, 26, 211.
13. Barbosa, A. G. H.; Nascimento, M. A. C. Quantum Mechanics of Many-Electron Systems and the Theories of the Chemical Bond. In Fundamental World of Quantum Chemistry; Brandas, E. J., Kryachko, E. S. Eds.; Kluwer Academic Publishers: Dordrecht, 2003; Vol.1, p371.
14. Nascimento, M. A. C. J. Braz. Chem. Soc. 2008, 19, 245.
15. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Chem. Phys. 1982, 71, 41.
16. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M. Chem. Phys. 1982, 71, 51.
17. Ruedenberg, K.; Schmidt, M. W.; Gilbert, M. M.; Elbert, S. T. Chem. Phys. 1982, 71, 65.
18. Ivanich, J.; Atchity, G. J.; Ruedenberg, K. Theor. Chem. Acc. 2008, 120, 281.
19. Ivanich, J.; Ruedenberg, K. Theo. Chem. Acc. 2008, 120, 295.
20. Cardozo, T. M.; Nascimento, M. A. C. J. Chem. Phys. 2009, 130, 104-102.
21. McWeeny, R. Proc. R. Soc, A 1959, 253, 242.
22. Goddard, W. A., III. Phys. Rev. 1967, 157, 81.
23. Gerratt, J. Adv. At. Mol Phys. 1971, 7, 141.
24. Blanco, M. A.; Martín Pendas, A.; Francisco, E. J. Chem. Theory Comput. 2005, 1, 1096.
25. Francisco, E.; Martín Pendas, A.; Blanco, M. A. J. Chem. Theory Comput. 2006, 2, 90.
26. Martín Pendas, A.; Francisco, E.; Blanco, M. A. J. Phys. Chem. A 2006, 110, 12864.
27. Ogliaro, F.; Cooper, D. L.; Karadakov, P. B. Int. J. Quantum Chem. 1999, 74, 223.
28. Jug, K.; Hiberty, P. C.; Shaik, S. Chem. Rev. 2001, 101, 1477.
29. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
30. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
31. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
32. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
33. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
34. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, M.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
35. Li, J.; McWeeny, R. Int. J. Quantum Chem. 2002, 89, 208.
36. Cardozo, T. M. Ph.D. Thesis, Instituto de Química da UFRJ, Rio de Janeiro, Brasil, 2009.
37. Morokuma, K. J. Chem. Phys. 1971, 55, 1236.
38. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1.
39. Ruedenberg, K.; Schmidt, M. W. J. Phys. Chem. A 2009, 113, 1954.
40. Bader, R. F. W. General Discussion. Faraday Discuss. 2007, 135, 489.