A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES

In this work a comparative analysis of the performance of the Hartree-Fock and Kohn-Sham orbitals energies to produce reliable electronic properties is evaluated. Our results suggest that the negative of Hartree-Fock and Kohn-Sham highest occupied orbital define upper and lower limits for the experi...

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Autores principales:	Zevallos,Jenny, Toro-Labbé,Alejandro
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2003
Materias:	Orbital energies chemical potencial hardness ionization potentials polarizability HOMO LUMO
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400007
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spelling	oai:scielo:S0717-970720030004000072004-04-26A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIESZevallos,JennyToro-Labbé,Alejandro Orbital energies chemical potencial hardness ionization potentials polarizability HOMO LUMO In this work a comparative analysis of the performance of the Hartree-Fock and Kohn-Sham orbitals energies to produce reliable electronic properties is evaluated. Our results suggest that the negative of Hartree-Fock and Kohn-Sham highest occupied orbital define upper and lower limits for the experimental values of the first ionization potential. Chemical potential, hardness and polarizabilities of seventeen representative molecules have been evaluated at the Hartree-Fock and Density Functional Theory levels and a new quasi-analytic model to estimated the energy of the lowest unoccupied molecular orbital emerged from the analysis of these propertiesinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.4 20032003-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400007en10.4067/S0717-97072003000400007
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Orbital energies chemical potencial hardness ionization potentials polarizability HOMO LUMO
spellingShingle	Orbital energies chemical potencial hardness ionization potentials polarizability HOMO LUMO Zevallos,Jenny Toro-Labbé,Alejandro A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
description	In this work a comparative analysis of the performance of the Hartree-Fock and Kohn-Sham orbitals energies to produce reliable electronic properties is evaluated. Our results suggest that the negative of Hartree-Fock and Kohn-Sham highest occupied orbital define upper and lower limits for the experimental values of the first ionization potential. Chemical potential, hardness and polarizabilities of seventeen representative molecules have been evaluated at the Hartree-Fock and Density Functional Theory levels and a new quasi-analytic model to estimated the energy of the lowest unoccupied molecular orbital emerged from the analysis of these properties
author	Zevallos,Jenny Toro-Labbé,Alejandro
author_facet	Zevallos,Jenny Toro-Labbé,Alejandro
author_sort	Zevallos,Jenny
title	A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
title_short	A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
title_full	A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
title_fullStr	A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
title_full_unstemmed	A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
title_sort	theoretical analysis of the kohn-sham and hartree-fock orbitals and their use in the determination of electronic properties
publisher	Sociedad Chilena de Química
publishDate	2003
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400007
work_keys_str_mv	AT zevallosjenny atheoreticalanalysisofthekohnshamandhartreefockorbitalsandtheiruseinthedeterminationofelectronicproperties AT torolabbealejandro atheoreticalanalysisofthekohnshamandhartreefockorbitalsandtheiruseinthedeterminationofelectronicproperties AT zevallosjenny theoreticalanalysisofthekohnshamandhartreefockorbitalsandtheiruseinthedeterminationofelectronicproperties AT torolabbealejandro theoreticalanalysisofthekohnshamandhartreefockorbitalsandtheiruseinthedeterminationofelectronicproperties
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A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES

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