Topology of the electron density in open-shell systems

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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Detalles Bibliográficos
Autor principal: Bochicchio, Roberto Carlos
Publicado: 2010
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:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v114_n2_p1200_Lobayan
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 paper:paper_10895639_v114_n2_p1200_Lobayan
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spelling paper:paper_10895639_v114_n2_p1200_Lobayan2023-06-08T16:06:27Z Topology of the electron density in open-shell systems Bochicchio, Roberto Carlos 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. 2010 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v114_n2_p1200_Lobayan 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
Bochicchio, Roberto Carlos
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.
author Bochicchio, Roberto Carlos
author_facet Bochicchio, Roberto Carlos
author_sort Bochicchio, Roberto Carlos
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
publishDate 2010
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v114_n2_p1200_Lobayan
http://hdl.handle.net/20.500.12110/paper_10895639_v114_n2_p1200_Lobayan
work_keys_str_mv AT bochicchiorobertocarlos topologyoftheelectrondensityinopenshellsystems
_version_ 1768546172530589696

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