Topology of the electron density in open-shell systems

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This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge conc...

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Autores principales: Lobayan, R.M., Alcoba, D.R., Bochicchio, R.C., Torre, A., Lain, L.
Formato: JOUR
Materias:
Charge concentration
Chemical bondings
Configuration interactions
Depletion region
Electron densities
Field concentrations
Lewis model
Molecular systems
Non-localized
Nuclear positions
Numerical example
Open-shell
Open-shell systems
Carrier concentration
Chemical bonds
Electric charge
Electron density measurement
Shells (structures)
Wave functions
Electrons
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v114_n2_p1200_Lobayan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_10895639_v114_n2_p1200_Lobayan
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spelling todo:paper_10895639_v114_n2_p1200_Lobayan2023-10-03T16:04:41Z Topology of the electron density in open-shell systems Lobayan, R.M. Alcoba, D.R. Bochicchio, R.C. Torre, A. Lain, L. Charge concentration Chemical bondings Configuration interactions Depletion region Electron densities Field concentrations Lewis model Molecular systems Non-localized Nuclear positions Numerical example Open-shell Open-shell systems Carrier concentration Chemical bonds Electric charge Electron density measurement Shells (structures) Wave functions Electrons This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge concentration and depletion regions within the system. The localized character (field concentration only close to the nuclear positions of the system) or the nonlocalized character (concentration in other regions of the system) is used to study the reliability of the Lewis model of bonding to describe chemical bonding phenomenon in open-shell systems. Numerical examples are reported for molecular systems at a correlated level of approximation, in the single-double configuration interaction wave function approach. © 2010 American Chemical Society. Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10895639_v114_n2_p1200_Lobayan
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Charge concentration
Chemical bondings
Configuration interactions
Depletion region
Electron densities
Field concentrations
Lewis model
Molecular systems
Non-localized
Nuclear positions
Numerical example
Open-shell
Open-shell systems
Carrier concentration
Chemical bonds
Electric charge
Electron density measurement
Shells (structures)
Wave functions
Electrons
spellingShingle Charge concentration
Chemical bondings
Configuration interactions
Depletion region
Electron densities
Field concentrations
Lewis model
Molecular systems
Non-localized
Nuclear positions
Numerical example
Open-shell
Open-shell systems
Carrier concentration
Chemical bonds
Electric charge
Electron density measurement
Shells (structures)
Wave functions
Electrons
Lobayan, R.M.
Alcoba, D.R.
Bochicchio, R.C.
Torre, A.
Lain, L.
Topology of the electron density in open-shell systems
topic_facet Charge concentration
Chemical bondings
Configuration interactions
Depletion region
Electron densities
Field concentrations
Lewis model
Molecular systems
Non-localized
Nuclear positions
Numerical example
Open-shell
Open-shell systems
Carrier concentration
Chemical bonds
Electric charge
Electron density measurement
Shells (structures)
Wave functions
Electrons
description This work describes the decomposition of the electron density field of open-shell molecular systems into physically meaningful contributions. The new features that the open-shell nature of the wave function introduces into these fields are topologically studied and discussed, showing the charge concentration and depletion regions within the system. The localized character (field concentration only close to the nuclear positions of the system) or the nonlocalized character (concentration in other regions of the system) is used to study the reliability of the Lewis model of bonding to describe chemical bonding phenomenon in open-shell systems. Numerical examples are reported for molecular systems at a correlated level of approximation, in the single-double configuration interaction wave function approach. © 2010 American Chemical Society.
format JOUR
author Lobayan, R.M.
Alcoba, D.R.
Bochicchio, R.C.
Torre, A.
Lain, L.
author_facet Lobayan, R.M.
Alcoba, D.R.
Bochicchio, R.C.
Torre, A.
Lain, L.
author_sort Lobayan, R.M.
title Topology of the electron density in open-shell systems
title_short Topology of the electron density in open-shell systems
title_full Topology of the electron density in open-shell systems
title_fullStr Topology of the electron density in open-shell systems
title_full_unstemmed Topology of the electron density in open-shell systems
title_sort topology of the electron density in open-shell systems
url http://hdl.handle.net/20.500.12110/paper_10895639_v114_n2_p1200_Lobayan
work_keys_str_mv AT lobayanrm topologyoftheelectrondensityinopenshellsystems
AT alcobadr topologyoftheelectrondensityinopenshellsystems
AT bochicchiorc topologyoftheelectrondensityinopenshellsystems
AT torrea topologyoftheelectrondensityinopenshellsystems
AT lainl topologyoftheelectrondensityinopenshellsystems
_version_ 1807320275984842752

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