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

Mostrar todas las versiones(2)

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...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Alcoba, D.R., Oña, O., Torre, A., Lain, L., Bochicchio, R.C.
Formato:	JOUR
Materias:	Atomic physics Atoms Molecular electronics Organic compounds Atomic domains Atomic groups Consistent Density matrixes Electronic densities Electronic energies Extending First-order Mathematical frameworks Molecular fragments Numerical determinations Physical spaces Functional groups
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10895639_v112_n40_p10023_Alcoba
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_10895639_v112_n40_p10023_Alcoba
record_format	dspace
spelling	todo:paper_10895639_v112_n40_p10023_Alcoba2023-10-03T16:04:36Z Determination of energies and electronic densities of functional groups according to partitionings in the physical space Alcoba, D.R. Oña, O. Torre, A. Lain, L. Bochicchio, R.C. Atomic physics Atoms Molecular electronics Organic compounds Atomic domains Atomic groups Consistent Density matrixes Electronic densities Electronic energies Extending First-order Mathematical frameworks Molecular fragments Numerical determinations Physical spaces Functional groups 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v112_n40_p10023_Alcoba
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Atomic physics Atoms Molecular electronics Organic compounds Atomic domains Atomic groups Consistent Density matrixes Electronic densities Electronic energies Extending First-order Mathematical frameworks Molecular fragments Numerical determinations Physical spaces Functional groups
spellingShingle	Atomic physics Atoms Molecular electronics Organic compounds Atomic domains Atomic groups Consistent Density matrixes Electronic densities Electronic energies Extending First-order Mathematical frameworks Molecular fragments Numerical determinations Physical spaces Functional groups Alcoba, D.R. Oña, O. Torre, A. Lain, L. Bochicchio, R.C. Determination of energies and electronic densities of functional groups according to partitionings in the physical space
topic_facet	Atomic physics Atoms Molecular electronics Organic compounds Atomic domains Atomic groups Consistent Density matrixes Electronic densities Electronic energies Extending First-order Mathematical frameworks Molecular fragments Numerical determinations Physical spaces Functional groups
description	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.
format	JOUR
author	Alcoba, D.R. Oña, O. Torre, A. Lain, L. Bochicchio, R.C.
author_facet	Alcoba, D.R. Oña, O. Torre, A. Lain, L. Bochicchio, R.C.
author_sort	Alcoba, D.R.
title	Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_short	Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_full	Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_fullStr	Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_full_unstemmed	Determination of energies and electronic densities of functional groups according to partitionings in the physical space
title_sort	determination of energies and electronic densities of functional groups according to partitionings in the physical space
url	http://hdl.handle.net/20.500.12110/paper_10895639_v112_n40_p10023_Alcoba
work_keys_str_mv	AT alcobadr determinationofenergiesandelectronicdensitiesoffunctionalgroupsaccordingtopartitioningsinthephysicalspace AT onao determinationofenergiesandelectronicdensitiesoffunctionalgroupsaccordingtopartitioningsinthephysicalspace AT torrea determinationofenergiesandelectronicdensitiesoffunctionalgroupsaccordingtopartitioningsinthephysicalspace AT lainl determinationofenergiesandelectronicdensitiesoffunctionalgroupsaccordingtopartitioningsinthephysicalspace AT bochicchiorc determinationofenergiesandelectronicdensitiesoffunctionalgroupsaccordingtopartitioningsinthephysicalspace
_version_	1807316153453772800

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

Ejemplares similares