Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions

Journal of Physical Chemistry A

Volumn 111, Issue 16, 2007, Pages 3166-3172

  Lobayan, Rosana M ^a   Bochicchio, Roberto C ^b   Lain, Luis ^c   Torre, Alicia ^c  

^a Universidad de la Cuenca del Plata   (Argentina)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

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

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRIC FIELD EFFECTS; ELECTRONS; FUNCTION EVALUATION;

ELECTRON DENSITY FIELDS; LAPLACIAN FIELD;

CARRIER CONCENTRATION;

EID: 34248364420     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0681101     Document Type: Article

References (32)

1. McWeeny, R. Methods of Molecular Quantum Mechanics; Academic: London, 1969; see also references therein.
2. Davidson, E. R. Reduced Density Matrices in Quantum Chemistry; Academic: New York, 1976; see also references therein.
3. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure; Macmillan Publishing Co.: New York, 1982.
4. Mulliken, M. S. J. Chem. Phys. 1955, 23, 1833.
5. Robby, K. Mol. Phys. 1974, 27, 81.
6. Wiberg, K. Tetrahedron 1968, 24, 1083.
7. Bochicchio, R. C. THEOCHEM 1991, 228, 209.
8. Salvador, P.; Mayer, I. J. Chem. Phys. 2004, 120, 5046.
9. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129.
10. Davidson, E. R.; Chakravorty, S. Theor. Chim. Acta 1992, 44, 129.
11. Alcoba, D. R.; Torre, A.; Lain, L.; Bochicchio, R. C. J. Chem. Phys. 2005, 122, 74102.
12. Torre, A.; Alcoba, D. R.; Lain, L.; Bochicchio, R. C. J. Phys. Chem. A 2005, 109, 6587.
13. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, U.K., 1994; see also references therein.
14. Popelier, P. L. A. Atoms in Molecules: An Introduction; Pearson Education: London, 1999.
15. Torre, A.; Lain, L.; Bochicchio, R. C. J. Phys. Chem. A 2003, 107, 127.
16. (a) Bochicchio, R. C.; Lain, L.; Torre, A. Chem. Phys. Lett. 2003, 374, 576.
17. (b) Bochicchio, R. C.; Lain, L.; Torre, A. Chem. Phys. Lett. 2003, 375, 45.
18. Bader, R. F. W. Chem.-Eur. J. 2006, 12, 7769.
19. Lobayan, R. M.; Bochicchio, R. C.; Lain, L.; Torre, A. J. Chem. Phys. 2005, 123, 144116.
20. Takatsuka, K.; Fueno, Yamaguchi, K. Theor. Chim. Acta 1978, 48, 175.
21. Takatsuka, K.; T. Fueno, T. J. Chem. Phys. 1978, 69, 661.
22. Bochicchio, R. C. THEOCHEM 1998, 429, 229.
23. Staroverov, V. N.; Davidson, E. R. Chem. Phys. Lett. 2000, 330, 161.
24. Lain, L.; Torre, A.; Bochicchio, R. C.; Ponec, R. Chem. Phys. Lett. 2001, 346, 283.
25. Alcoba, D. R.; Bochicchio, R. C.; Lain, L.; Torre, A. Chem. Phys. Lett. 2006, 429, 286.
26. Coleman A. J.; Yukalov V. I. Reduced Density Matrices: Coulson's Challange; Lecture Notes in Chemistry, Vol. 72; Springer: Berlin, 2000.
27. Popelier, P. L. A. Coord. Chem. Rev. 2000, 197, 169.
28. Guillespie, R. J.; Popelier, P. L. A. Chemical Bonding and Geometry; Oxford University Publishers: New York, 2001.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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.; Kiene, 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.; Farkas, 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.; C. Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
30. Biegler-Köning, F. W.; Bader, R. F. W.; Tang, T. H. J. Comput. Chem. 1982, 13, 317.
31. Medrano, J. A.; Reale, H. F. THEOCHEM 1985, 121, 259.
32. Wade, K. Electron Deficient Compounds. Studies in Modern Chemistry; Nelson and Sons, Ltd.: 1971.