A decomposition of the number of effectively unpaired electrons and its physical meaning

Chemical Physics Letters

Volumn 476, Issue 1-3, 2009, Pages 101-103

  Lain, Luis ^a   Torre, Alicia ^a   Alcoba, Diego R ^b   Bochicchio, Roberto C ^b  

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

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATED WAVE FUNCTIONS; ELECTRON PAIR; ELECTRON SYSTEMS; MULTIDETERMINANTAL; PHYSICAL MEANINGS; TWO-COMPONENT; UNPAIRED ELECTRONS;

ELECTRONS;

EID: 67649233111     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.05.071     Document Type: Article

References (21)

1. Takatsuka K., Fueno T., and Yamaguchi K. Theor. Chim. Acta 48 (1978) 175
2. Takatsuka K., and Fueno T. J. Chem. Phys. 69 (1978) 661
3. Bochicchio R.C. J. Mol. Struct. (Theochem) 429 (1998) 229
4. Staroverov V.N., and Davidson E.R. J. Am. Chem. Soc. 122 (2000) 186
5. Staroverov V.N., and Davidson E.R. Chem. Phys. Lett. 330 (2000) 161
6. Lain L., Torre A., Bochicchio R.C., and Ponec R. Chem. Phys. Lett. 346 (2001) 283
7. Head-Gordon M. Chem. Phys. Lett. 372 (2003) 508
8. Proynov E.I. J. Mol. Struct. (Theochem) 762 (2006) 159
9. Alcoba D.R., Bochicchio R.C., Lain L., and Torre A. Chem. Phys. Lett. 429 (2006) 286
10. Torre A., Lain L., and Bochicchio R. J. Phys. Chem. A 107 (2003) 127
11. Lain L., Torre A., and Bochicchio R. J. Phys. Chem. A 108 (2004) 4132
12. Torre A., Alcoba D.R., Lain L., and Bochicchio R.C. J. Phys. Chem. A 109 (2005) 6587
13. Davidson E.R., and Clark A.E. Phys. Chem. Chem. Phys. 9 (2007) 1881
14. Mazziotti D.A. Chem. Phys. Lett. 289 (1998) 419
15. D.A. Mazziotti, in: D.A. Mazziotti (Ed.), Reduced-Density-Matrix Mechanics with Applications to Many-Electron Atoms and Molecules, Adv. Chem. Phys. vol. 134, Wiley, New York, 2007.
16. Alcoba D.R., Bochicchio R.C., Lain L., and Torre A. Phys. Chem. Chem. Phys. 10 (2008) 5144
17. Davidson E.R. Reduced Density Matrices in Quantum Chemistry (1976), Academic, New York
18. Kulzelnigg W. Z. Naturforsch. 18a (1963) 1058
19. Torre A., and Lain L. J. Mol. Struct. (Theochem) 426 (1998) 25 (and references therein)
20. Pauncz R. Spin Eigenfunctions: Construction and Use (1979), Plenum, New York
21. Crawford T.D., et al. J. Comput. Chem. 28 (2007) 1610