Topology of the electron density in open-shell systems

Journal of Physical Chemistry A

Volumn 114, Issue 2, 2010, Pages 1200-1206

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

CHARGE CONCENTRATION; CHEMICAL BONDINGS; CONFIGURATION INTERACTIONS; DEPLETION REGION; ELECTRON DENSITIES; FIELD CONCENTRATIONS; LEWIS MODEL; MOLECULAR SYSTEMS; NON-LOCALIZED; NUCLEAR POSITIONS; NUMERICAL EXAMPLE; OPEN-SHELL; OPEN-SHELL SYSTEMS;

CARRIER CONCENTRATION; CHEMICAL BONDS; ELECTRIC CHARGE; ELECTRON DENSITY MEASUREMENT; SHELLS (STRUCTURES); WAVE FUNCTIONS;

ELECTRONS;

EID: 75249103432     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp909935j     Document Type: Article

References (36)

1. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Clarendon Press: Oxford, U.K., 1994; see also references therein.
2. Popelier, P. L. A. Atoms in Molecules: An Introduction; Pearson Education: London, 1999; see also references therein.
3. Popelier, P. L. A. Coord. Chem. Rev. 2000, 197, 169.
4. Bader, R. F. W. ChemsEur. J. 2006, 12, 7769.
5. Davidson, E. R. Reduced Density Matrices in Quantum Chemistry, Academic: New York, 1976; and references therein.
6. Coleman, A. J.; Yukalov, V. I. Reduced Density Matrices: Coulson's Challange; Lecture Notes in Chemistry, Vol. 72; Springer: Berlin, Germany, 2000; and references therein.
7. Kummer, H. J. Math. Phys. 1967, 8, 2063.
8. Lobayan, R. M.; Bochicchio, R. C.; Lain, L.; Torre, A. J. Chem. Phys. 2005, 123, 144116.
9. Lobayan, R. M.; Bochicchio, R. C.; Lain, L.; Torre, A. J. Phys. Chem. A 2007, 111, 3166.
10. Lobayan, R. M.; Bochicchio, R. C.; Lain, L.; Torre, A. J. Chem. Theory Comvut. 2009, 5, 2030.
11. Lewis, G. N. J. Am. Chem. Soc. 1916, 38, 762.
12. Alcoba, D. R.; Bochicchio, R. C.; Lain, L.; Torre, A. Phys. Chem. Chem. Phys. 2008, 10, 5144.
13. Alcoba, D. R.; Bochicchio, R. C.; Lain, L.; Torre, A. Frontiers in Quantum Systems in Chemistry and Physics; Wilson, S., et al., Eds.; Progress in Theoretical Chemistry and Physics, Vol. 18; Springer: Dordrecht, The Netherlands, 2008.
14. Alcoba, D. R.; Lain, L.; Torre, A.; Bochicchio, R. C. Chem. Phys. Lett. 2009, 470, 136.
15. Kutzelnigg, W.; Mukherjee, D. J. Chem. Phys. 2002, 116, 4787.
16. (a)Valdemoro, C. Adv. Chem. Phys. 2007, 134, 121.
17. (b) Valdemoro, C. Phys. Rev.A1992, 45, 4462.
18. Mazziotti, D. A. Phys. Rev.A 1998, 57, 4219.
19. Mazziotti, D. A. Chem. Phys. Lett. 1998, 289, 419.
20. Mazziotti, D. A. Int. J. Quantum Chem. 1998, 70, 557.
21. DePrince, A. E.; Mazziotti, D. A. J. Chem. Phys. 2007, 127, 104104.
22. Mazziotti, D. A. In Reduced-Density-Matrix Mechanics: With Application to Many-electron Atoms and Molecules; Advances in Chemical Physics, Vol. 134; Mazziotti, D. A., Ed.; Wiley: New York, 2007; p 165.
23. Lain, L.; Torre, A.; Bochicchio, R. C.; Ponec, R. Chem. Phys. Lett. 2001, 346, 283.
24. Bochicchio, R. C.; Lain, L.; Torre, A. Chem. Phys. Lett. 2003, 374, 567.
25. Lain, L.; Torre, A.; Bochicchio, R. J. Chem. Phys. 2002, 117, 5497.
26. Alcoba, D. R.; Valdemoro, C. Int. J. Quantum Chem. 2005, 102, 629.
27. McWeeny, R.; Mizuno, Y. Proc. R. Soc. London, Ser. A 1961, 259, 554.
28. Valdemoro, C. Phys. Rev.A1985, 31, 2114.
29. Bochicchio, R. C.; Lain, L.; Torre, A. Chem. Phys. Lett. 2003, 375, 45.
30. Alcoba, D. R.; Bochicchio, R. C.; Lain, L.; Torre, A. Chem. Phys. Lett. 2006, 429, 286.
31. Bochicchio, R. C. J. Mol. Struct.: THEOCHEM 1998, 429, 229.
32. Staroverov, V. N.; Davidson, E. R. Chem. Phys. Lett. 2000, 330, 161.
33. Crawford, T. D.; Sherrill, C. D.; Valeev, E. F.; Fermann, J. T.; King, R. A.; Leininger, M. L.; Brown, S. T.; Janssen, C. L.; Seidl, E. T.; Kenny, J. P.; Allen, W. D. J. Comvut. Chem. 2007, 28, 1610.
34. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, Release 14; Johnson, R. D., III., Ed.; http://srdata.nist.gov/cccbdb (Sept 2006).
35. Biegler-Köning, F. W.; Bader, R. F. W.; Tang, T. H. J. Comvut. Chem. 1982, 13, 317.
36. Alcoba, D. R.; Torre, A.; Lain, L.; Bochicchio, R. C. J. Chem. Phys. 2007, 127, 104110.