Multicenter bonding within the AIM theory

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This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by dire...

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Autor principal: Bochicchio, Roberto Carlos
Otros Autores: Ponec, R., Torre, A., Lain, L.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2001
Acceso en línea:Registro en Scopus
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100 1 |a Bochicchio, Roberto Carlos 
245 1 0 |a Multicenter bonding within the AIM theory 
260 |c 2001 
270 1 0 |m Ponec, R.; Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 16502, Czech Republic 
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504 |a Torre, A., Lain, L., Bochicchio, R., Ponec, R., (1999) J Comp Chem, 20, p. 1085 
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504 |a Bochicchio, R., Lain, L., Torre, A., Ponec, R., (2000) J Math Chem, , accepted 
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504 |a Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.J., Koseki, S., Motgomery, J.A., (1993) Gamess -US: J Comp Chem, 14, p. 1347 
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504 |a Bochicchio, R., Ponec, R., Lain, L., Torre, A., (1998) J Phys Chem A, 102, p. 7176 
504 |a Ponec, R., Uhlik, F., Cooper, D.L., (1995) Croat Chem Acta, 68, p. 149 
504 |a Ponec, R., Bochicchio, R., (1999) Int J Quant Chem, 72, p. 127 
506 |2 openaire  |e Política editorial 
520 3 |a This study reports the incorporation of recently proposed formalism for the detection and localization of multicenter bonding in molecules, the so-called generalized population analysis, into the framework of the atoms in molecules (AIM) theory. The reliability of this new approach is tested by direct numerical comparison of the values of multicenter bond indices derived from both the original and the AIM-generalized forms of the population analysis.  |l eng 
593 |a Departamento de Fisica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria 1428, Buenos Aires, Argentina 
593 |a Inst. of Chem. Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 16502, Czech Republic 
593 |a Departamento de Quimica Fisica, Facultad de Ciencias, Universidad del Pais Vasco, Apdo. 644, E-48080, Bilbao, Spain 
690 1 0 |a AIM THEORY 
690 1 0 |a CHEMICAL BONDING 
690 1 0 |a MULTICENTER BONDS 
700 1 |a Ponec, R. 
700 1 |a Torre, A. 
700 1 |a Lain, L. 
773 0 |d 2001  |g v. 105  |h pp. 292-298  |k n. 4-5  |p Theor. Chem. Acc.  |x 1432881X  |w (AR-BaUEN)CENRE-7026  |t Theoretical Chemistry Accounts 
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856 4 0 |u https://doi.org/10.1007/s002140000236  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_1432881X_v105_n4-5_p292_Bochicchio  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v105_n4-5_p292_Bochicchio  |y Registro en la Biblioteca Digital 
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