Nota de FísicaPublicado
Molecular Hardness and Roothaan Energy Equations
Mario Giambiagi; Myriam Segre de Giambiagi; J. M. Pires
1988
Datos de la publicación
- Autores
- Mario Giambiagi; Myriam Segre de Giambiagi; J. M. Pires
- Tipo
- Nota de Física
- Estado
- Publicado
- Fecha de publicación
- 1988
- Descripción
- Using the dependence of the electronic energy on MO occupation numbers, it is shown that for an N-electron species hardness depends on whether N is even or odd. For odd N, we find that the usual (I-A) expression is appropriate. For even N, hardness is given by the interaction between electrons in the HOMO and the LUMO. We show the results of calculations for this last case and compare with other authors' results.
- Año
- 1988
- Número
- CBPF-NF-010/88
- Vínculo con tesis
- No
- Vínculo con beca
- No