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...
Guardado en:
| Autores principales: | , |
|---|---|
| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2003
|
| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400007 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Sea el primero en dejar un comentario!