Resumen
Dirac-scattered-wave (DSW) calculations have been performed for the W(CO)6 molecule. Ground state molecule orbitals, ionization energies, and the lowest d → CO π* transitions are reported. The results show that relativistic effects stabilaze the metal-ligand interaction, but they do not seem to add to the qualitative understanding of the valence electronic structure.
Idioma original | Inglés |
---|---|
Páginas (desde-hasta) | 112-116 |
Número de páginas | 5 |
Publicación | Chemical Physics Letters |
Volumen | 107 |
N.º | 2 |
DOI | |
Estado | Publicada - 25 may. 1984 |
Áreas temáticas de ASJC Scopus
- Física y astronomía (todo)
- Química física y teórica