Determination of energies and electronic densities of functional groups according to partitionings in the physical space

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This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of at...

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Detalles Bibliográficos
Autor principal: Alcoba, D.R
Otros Autores: Oña, O., Torre, A., Lain, L., Bochicchio, Roberto Carlos
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2008
Acceso en línea:Registro en Scopus
DOI
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Registro en la Biblioteca Digital
Aporte de:Registro referencial: Solicitar el recurso aquí
Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Alcoba, D.R. 
245 1 0 |a Determination of energies and electronic densities of functional groups according to partitionings in the physical space 
260 |c 2008 
270 1 0 |m Lain, L.; Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080, Bilbao, Spain; email: qfplapel@lg.ehu.es 
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504 |a (2007) Reduced-Density-Matrix Mechanics with Applications to Many-Electron Atoms and Molecules, 134. , Mazziotti, D. A, Ed, Adv. Chem. Phys. Wiley: New York 
506 |2 openaire  |e Política editorial 
520 3 |a This work formulates our previously reported partitionings of the first-order reduced density matrix and the molecular electronic energy using for both quantities an identical mathematical framework. The procedure provides a consistent and rigorous scheme for extending our algorithms to unions of atomic domains, in order to describe molecular fragments which can be identified as functional groups. Numerical determinations, performed in several series of organic compounds and clusters, support the reliability of our methodology to describe properties of atomic groups. © 2008 American Chemical Society.  |l eng 
593 |a Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina 
593 |a Departamento de Química Física, Facultad de Ciencias, Universidad del País Vasco, Apdo. 644, E-48080, Bilbao, Spain 
690 1 0 |a ATOMIC PHYSICS 
690 1 0 |a ATOMS 
690 1 0 |a MOLECULAR ELECTRONICS 
690 1 0 |a ORGANIC COMPOUNDS 
690 1 0 |a ATOMIC DOMAINS 
690 1 0 |a ATOMIC GROUPS 
690 1 0 |a CONSISTENT 
690 1 0 |a DENSITY MATRIXES 
690 1 0 |a ELECTRONIC DENSITIES 
690 1 0 |a ELECTRONIC ENERGIES 
690 1 0 |a EXTENDING 
690 1 0 |a FIRST-ORDER 
690 1 0 |a MATHEMATICAL FRAMEWORKS 
690 1 0 |a MOLECULAR FRAGMENTS 
690 1 0 |a NUMERICAL DETERMINATIONS 
690 1 0 |a PHYSICAL SPACES 
690 1 0 |a FUNCTIONAL GROUPS 
700 1 |a Oña, O. 
700 1 |a Torre, A. 
700 1 |a Lain, L. 
700 1 |a Bochicchio, Roberto Carlos 
773 0 |d 2008  |g v. 112  |h pp. 10023-10028  |k n. 40  |p J Phys Chem A  |x 10895639  |t Journal of Physical Chemistry A 
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