ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS

Within the Density Functional Theory a new model of exchange potential containing corrective terms for self interaction and long range behavior is proposed . This potential model contains three constants: alpha , beta and gamma. The first two are determined through experimental data while the third...

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Autores principales:	BARRERA,MAURICIO, ZULOAGA,FERNANDO
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2003
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400006
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spelling	oai:scielo:S0717-970720030004000062004-04-26ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONSBARRERA,MAURICIOZULOAGA,FERNANDOWithin the Density Functional Theory a new model of exchange potential containing corrective terms for self interaction and long range behavior is proposed . This potential model contains three constants: alpha , beta and gamma. The first two are determined through experimental data while the third is calculated by means of a polynomial function of six degrees depending on the total number of electrons. When this potential is introduced in the effective potential and Kohn-Sham equations are solved by iterations, calculated total energies and eigen values reproduce with high accuracy the experimental values. Total electronic densities obtained with this scheme are employed to find numerically the point where the derivatives of the kinetic energy respect to the total electronic density equal either the exchange correlation potential or half the effective Kohn-Sham potential. Solutions of this equality come as a singular point in the radial mesh and are correlated with atomic and covalent radiusinfo: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=S0717-97072003000400006en10.4067/S0717-97072003000400006
institution	Scielo Chile
collection	Scielo Chile
language	English
description	Within the Density Functional Theory a new model of exchange potential containing corrective terms for self interaction and long range behavior is proposed . This potential model contains three constants: alpha , beta and gamma. The first two are determined through experimental data while the third is calculated by means of a polynomial function of six degrees depending on the total number of electrons. When this potential is introduced in the effective potential and Kohn-Sham equations are solved by iterations, calculated total energies and eigen values reproduce with high accuracy the experimental values. Total electronic densities obtained with this scheme are employed to find numerically the point where the derivatives of the kinetic energy respect to the total electronic density equal either the exchange correlation potential or half the effective Kohn-Sham potential. Solutions of this equality come as a singular point in the radial mesh and are correlated with atomic and covalent radius
author	BARRERA,MAURICIO ZULOAGA,FERNANDO
spellingShingle	BARRERA,MAURICIO ZULOAGA,FERNANDO ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS
author_facet	BARRERA,MAURICIO ZULOAGA,FERNANDO
author_sort	BARRERA,MAURICIO
title	ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS
title_short	ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS
title_full	ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS
title_fullStr	ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS
title_full_unstemmed	ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS
title_sort	electronic properties of atoms and covalent radius determined by means of an exchange potential new model containing self interaction and gradient corrections
publisher	Sociedad Chilena de Química
publishDate	2003
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400006
work_keys_str_mv	AT barreramauricio electronicpropertiesofatomsandcovalentradiusdeterminedbymeansofanexchangepotentialnewmodelcontainingselfinteractionandgradientcorrections AT zuloagafernando electronicpropertiesofatomsandcovalentradiusdeterminedbymeansofanexchangepotentialnewmodelcontainingselfinteractionandgradientcorrections
_version_	1718445330412863488

ELECTRONIC PROPERTIES OF ATOMS AND COVALENT RADIUS DETERMINED BY MEANS OF AN EXCHANGE POTENTIAL NEW MODEL CONTAINING SELF INTERACTION AND GRADIENT CORRECTIONS

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