Pair population analysis within AIM theory

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The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair...

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Autor principal: Bochicchio, Roberto Carlos
Otros Autores: Ponec, R., Lain, L., Torre, A.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: American Chemical Society 2000
Acceso en línea:Registro en Scopus
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100 1 |a Bochicchio, Roberto Carlos 
245 1 0 |a Pair population analysis within AIM theory 
260 |b American Chemical Society  |c 2000 
270 1 0 |m Bochicchio, R.; Departamento de Quimica Fisica, Facultad de Ciencias, Universidad Del Pais Vasco, Apdo. 644, E-48080, Bilbao, Spain 
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504 |a Bochicchio, R., Ponec, R., Lain, L., Torre, A., Theor. Chem. Ace., , in press 
506 |2 openaire  |e Política editorial 
520 3 |a The pair population analysis developed some time ago as a straightforward link between quantum chemical and classical picture of bonding was generalized by incorporating its formalism into the framework of AIM theory. A detailed numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Lewis electron pair model is also reported. © 2000 American Chemical Society.  |l eng 
593 |a Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciitdad Universitaria, 1428 Buenos Aires, Argentina 
593 |a Institute of Chemical 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 CHEMICAL BONDS 
690 1 0 |a MATHEMATICAL MODELS 
690 1 0 |a MOLECULES 
690 1 0 |a NUMERICAL METHODS 
690 1 0 |a QUANTUM THEORY 
690 1 0 |a LEWIS ELECTRON PAIR MODEL 
690 1 0 |a PAIR POPULATION ANALYSIS 
690 1 0 |a QUANTUM CHEMISTRY 
690 1 0 |a ELECTRONIC STRUCTURE 
700 1 |a Ponec, R. 
700 1 |a Lain, L. 
700 1 |a Torre, A. 
773 0 |d American Chemical Society, 2000  |g v. 104  |h pp. 9130-9135  |k n. 40  |p J. Phys. Chem. A  |x 10895639  |t Journal of Physical Chemistry A 
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