The dissociation curve and spectroscopic properties for the 0: gound state of Biz have been computed from configuration interaction calculations including relativistic effects. The Dzand we values are in good areement with experiment. The spin-orbit coupling mixes in subsianrial 3~g character (about
Configuration-interaction calculations for the ground state of OF2, NO2−, CN−: Canonical orbitals and exclusive orbitals
✍ Scribed by Rosanna Bonaccorsi; Carlo Petrongolo; Eolo Scrocco; Jacopo Tomasi
- Publisher
- Springer
- Year
- 1969
- Tongue
- English
- Weight
- 606 KB
- Volume
- 15
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Introduction of noninteger powers of __r__ (or the elliptical coordinate ξ) in the definition of the 1__s__ AO is shown to give better approximate wave‐functions for the ground states of H~2~ and He than other functions of comparable complexity. This trend is examined for various defini
Calculations are reported for the ground states of H2 and H3 in which the original atomic orbital basis is tranc formed to a symmetricaliy orthonormal atomic orbital basis. Complete configuration interaction is carried out and the results arc shown to be in good ageement with ab initio calculations.
Configuration-interaction calculations are carried out for the ground and ionized states of the Be atom with various bases of numerical Xo orbitals. These bases prove to be moderately effective for correlating, the outer shell, while no correlation involving the inner electrons is achieved\_ This de