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Abstract:

This study reports an extension of our previously described method of nonlinear population analysis to the study of open-shell systems. The results clearly show that this procedure allows one to detect and to localize the presence of multicenter bonding in this type of system. A comparison between the results arising for doublet and triplet states of selected open-shell system from suitable analytical models with those obtained from the self-consistent field unrestricted Hartree-Fock (SCF UHF) calculated values is very satisfactory. In addition to detection of the eventual presence of multicenter bonding in open-shell systems, this approach provides us also with an insight into the nature of 3-center bonding in open-shell systems. © 2000 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach
Autor:Ponec, R.; Torre, A.; Lain, L.; Bochicchio, R.C.
Filiación:Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czech Republic
Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo. 644, E-48080 Bilbao, Spain
Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina
Palabras clave:Multicenter bonding; Open-shell systems; Population analysis
Año:2000
Volumen:77
Número:4
Página de inicio:710
Página de fin:715
DOI: http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:4<710::AID-QUA3>3.0.CO;2-X
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
CODEN:IJQCB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v77_n4_p710_Ponec

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Citas:

---------- APA ----------
Ponec, R., Torre, A., Lain, L. & Bochicchio, R.C. (2000) . Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach. International Journal of Quantum Chemistry, 77(4), 710-715.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:4<710::AID-QUA3>3.0.CO;2-X
---------- CHICAGO ----------
Ponec, R., Torre, A., Lain, L., Bochicchio, R.C. "Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach" . International Journal of Quantum Chemistry 77, no. 4 (2000) : 710-715.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:4<710::AID-QUA3>3.0.CO;2-X
---------- MLA ----------
Ponec, R., Torre, A., Lain, L., Bochicchio, R.C. "Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach" . International Journal of Quantum Chemistry, vol. 77, no. 4, 2000, pp. 710-715.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:4<710::AID-QUA3>3.0.CO;2-X
---------- VANCOUVER ----------
Ponec, R., Torre, A., Lain, L., Bochicchio, R.C. Multicenter Bonding in Open-Shell Systems. A Nonlinear Population Analysis Approach. Int J Quantum Chem. 2000;77(4):710-715.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:4<710::AID-QUA3>3.0.CO;2-X