Theoretical predictions concerning low-lying excited electronic states of sulfur difluoride, SF2
β Scribed by Hengtai Yu; John D. Goddard; Dennis J. Clouthier
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 513 KB
- Volume
- 178
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Extended MC SCF computations of the CAS SCF type have been performed on four energetically low-lying electronic states of Her?+ dications. The X 'Z + ground state is predicted to be thermodynamically stable by 0.72 eV, while the a 'II and A 'II excited states represent metastable species with barrie
The structures and properties of the ground and low-lying excited states of Li2H have been investigated by ab initio calculation. The UMP2-0ptimized geometry of ground-state Li2H is in agreement with experiment. Properties of the excited 2B2 and 2A 2 states have been predicted, based on UMP2-0ptimiz
Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation
The ground and low-lying excited electronic states, which are quasi-degenerated, of some dihydrides of the third-row metals, MH 2 (M = Ca, Sc, Ti, V, Cr, Mn), are examined with state averaged CAS SCF calculations for the qualitative discussions of valency of metal-hydrogen bonds. The potential energ