• Journals
  • Discipline
  • Indexed
  • Institutions
  • About
JavaScript is disabled for your browser. Some features of this site may not work without it.
View Item 
  •   Home
  • Universidad de Concepción
  • Revista de Historia
  • View Item
  •   Home
  • Universidad de Concepción
  • Revista de Historia
  • View Item

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

Author
BARRERA,MAURICIO

ZULOAGA,FERNANDO

Full text
https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400006
Abstract
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
Metadata
Show full item record
Discipline
Artes, Arquitectura y UrbanismoCiencias Agrarias, Forestales y VeterinariasCiencias Exactas y NaturalesCiencias SocialesDerechoEconomía y AdministraciónFilosofía y HumanidadesIngenieríaMedicinaMultidisciplinarias
Institutions
Universidad de ChileUniversidad Católica de ChileUniversidad de Santiago de ChileUniversidad de ConcepciónUniversidad Austral de ChileUniversidad Católica de ValparaísoUniversidad del Bio BioUniversidad de ValparaísoUniversidad Católica del Nortemore

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

My Account

LoginRegister
Dirección de Servicios de Información y Bibliotecas (SISIB) - Universidad de Chile
© 2019 Dspace - Modificado por SISIB