Resumen
Dirac scattered-wave (DSM) calculations are presented for the octahedral Au62+ cluster. The results indicate that the non-relativistic description of chemical bonding is unrealistic, since there is significant s-d hybridization in the bonding molecular orbitals, due to relativistic effects. The calculated value of the splitting (1.93 eV) of the valence d̃ band is in good agreement with the experimentally observed splitting of 1.8 eV in similar gold-phosphine clusters.
Idioma original | Inglés |
---|---|
Páginas (desde-hasta) | 143-148 |
Número de páginas | 6 |
Publicación | Chemical Physics Letters |
Volumen | 125 |
N.º | 2 |
DOI | |
Estado | Publicada - 28 mar. 1986 |
Áreas temáticas de ASJC Scopus
- Física y Astronomía General
- Química física y teórica