Coherent superposition of resonance wave function in terms of weighted orthogonalized natural localized configurations

International Journal of Quantum Chemistry

Volumn 108, Issue 2, 2008, Pages 219-228

  Pakiari, A H ^a   Azami, S M ^a  

^a SHIRAZ UNIVERSITY   (Iran)

Author keywords

Delocalization; Localized orbitais; Natural bond orbitais; Resonance

Indexed keywords

CLUSTER ANALYSIS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

DELOCALIZATION; ELECTRONIC WAVE FUNCTIONS; LOCALIZED ORBITAIS; MOLECULAR PLANARITY;

RESONANCE;

EID: 37149010721     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21492     Document Type: Article

References (38)

1. (a) Pauling, L.; Wheland, G. W. J Chem Phys 1933, 1, 362;
2. (b) Wheland, G. W.; Pauling, L. J Am Chem Soc 1935, 57, 2086.
3. (a) Heitler, W.; London, F. Z Phys 1927, 44, 455;
4. (b) Slater, J. C. Phys Rev 1931, 37, 481;
5. (c) Slater, J. C. Phys Rev 1931, 38, 1109;
6. (d) Pauling, L. J Am Chem Soc 1931, 53, 1367;
7. (e) Pauling, L. J Am Chem Soc 1931, 53, 1367;
8. (f) Pauling, L. J Am Chem Soc 1932, 53, 3225;
9. (g) Pauling, L. J Am Chem Soc 1932, 54, 998.
10. (a) Hiberty, P. C.; Ohanessian, G. J Am Chem Soc 1982, 104, 66;
11. (b) Hiberty, P. C.; Leforestier, C. J Am Chem Soc 1978, 100, 2012.
12. (a) Craig, M.; Berry, R. S. J Am Chem Soc 1967, 89, 2801;
13. (b) Hiberty, P. C.; Ohanessian, G.; Delbecq, F. J Am Chem Soc 1985, 107, 3095;
14. (c) Shaik, S. S. J Am Chem Soc 1981, 103, 3692.
15. (a) van der Lugt, W. T. A. M.; Oosterhoff, L. J. Mol Phys 1970, 18, 177;
16. (b) Ohanessian, G.; Hiberty, P. C. Chem Phys Lett 1987, 137, 437.
17. (a) Glendening, E. D.; Weinhold, F. J Comput Chem 1998, 19, 593;
18. (b) Glendening, E. D.; Weinhold, F. J Comput Chem 1998, 19, 610;
19. (c) Glendening, E. D.; Badenhoop, J. K.; Weinhold, F. J Comput Chem 1998, 19, 628.
20. (a) Foster, J. P.; Weinhold, F. J Am Chem Soc 1980, 102, 7211;
21. (b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899.
22. Löwdin, P.-O. Phys Rev 1955, 97, 1474.
23. Moffitt, W. Proc R Soc 1953, A218, 486.
24. (a) Karafiloglou, P. J Comput Chem 2001, 22, 306;
25. (b) Karafiloglou, P.; Launay, J. P. Chem Phys 1999, 250, 1;
26. (c) Karafiloglou, P. J Phys Chem A 2001, 105, 4524;
27. (d) Karafiloglou, P.; Launay, J. P. Chem Phys 2003, 289, 231.
28. Carlson, B. C.; Keller, J. M. Phys Rev 1957, 105, 102.
29. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735.
30. Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066.
31. (a) Becke, A. D. J Chem Phys 1993, 98, 5648;
32. (b) Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
33. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J Chem Phys 1984, 80, 3265.
34. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Parkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03. Gaussian, Inc.: Pittsburgh, PA, 2003.
35. (a) Datta, A.; Pati, S. K. Int J Quantum Chem 2006, 106, 1697;
36. (b) Shaik, S.; Shurki, A.; Danovich, D.; Hilberty, P. C. Chem Rev 2001, 101, 1501;
37. (c) Gomes, J. A. N. F.; Mallion, R. B. Chem Rev 2001, 101, 1349;
38. (d) Datta, A.; Pati, S. K. J Am Chem Soc 2005, 127, 3496.