The calculation of the dipole moments of NiH, TiO, and FeO
β Scribed by Charles W. Bauschlicher; Stephen R. Langhoff; Andrew Komornicki
- Publisher
- Springer
- Year
- 1990
- Tongue
- English
- Weight
- 1022 KB
- Volume
- 77
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract HartreeβFock calculations lead to a dipole moment of cyclopropene opposite to that derived from experiments. We present MCSCF and CI calculations performed on a split valence basis set level in order to investigate the influence of correlation. Since the MCSCF and CI results scarcely di
Potential energies for the ground state and several excited states of the CdHg system have been calculated using the MRCI(SD) procedure for the valence electrons, while all the core electrons are represented by semi-empirical I-dependent pseudopotentials. The effect of spin-orbit coupling has not be
Potential energies for the ground state and several excited states ofthe RHg system have heen calculated basedon the MRCI( SD) procedure for the valence electrons, while the core electronsare represented by semi-empirical I-dependent pseudopotentials. The spin-orbit coupling has not been considered.