Complete active space MC SCF (CAS SCF) followed by full second-order CI calculations are carried out on the three lowest-lying states of SnH, ('A,, 3B,, 'B,). Relativistic effective core potentials are employed for the tin atom with the outer d"s2p2 shell as the valence shell. The ground state is fo
Cas SCF/CI calculations on electronic states of Br2 and Br2+
โ Scribed by K. Balasubramanian
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 952 KB
- Volume
- 119
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Complete active space multicontiguration SCF (CAS SCF) followed by configuration interaction (CI) calculations are carried out on Si+ A number of geometries (tetrahedral, rhombus, square, linear, etc.) are considered. These calculations predict that the ground state is iAs (Drs) with an equilibrium
Complete active space MC SCF and restricted first-order CI calculations of low-lying states of Si, ('A,, 3Br, 'Br, 3B,, 'Bi, 3A2, 'A,) and potential energy surfaces of the 'A, and 3Br states are calculated. MRSDCI calculations are carried out for the 'A, and 'A\ (D3k) states. The ground state of Si,