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

dc.creator	Zevallos,Jenny
dc.creator	Toro-Labbé,Alejandro
dc.date	2003-12-01
dc.date.accessioned	2020-02-17T15:31:58Z
dc.date.available	2020-02-17T15:31:58Z
dc.identifier	https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400007
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/129936
dc.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
dc.format	text/html
dc.language	en
dc.publisher	Sociedad Chilena de Química
dc.relation	10.4067/S0717-97072003000400007
dc.rights	info:eu-repo/semantics/openAccess
dc.source	Journal of the Chilean Chemical Society v.48 n.4 2003
dc.subject	Orbital energies
dc.subject	chemical potencial
dc.subject	hardness
dc.subject	ionization potentials
dc.subject	polarizability
dc.subject	HOMO
dc.subject	LUMO
dc.title	A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES