Dipole moments and various spectroscopic constants of some low-lying electronic states of the CaF molecule have been calculated using the multireference single-and double-excitation configuration-interaction (MRD-CI) method. The electronic structure of the highly ionic molecule in various excited st
Low-lying electronic states of Ge 2+ : a pseudopotential MRD-CI study
β Scribed by Bruna, Pablo J.; Grein, Friedrich
- Book ID
- 123615365
- Publisher
- Taylor and Francis Group
- Year
- 1991
- Tongue
- English
- Weight
- 712 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0026-8976
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π SIMILAR VOLUMES
## Abstract Extensive SCFβLCAOβMO variational and perturbative configuration interaction (CI) calculations framed within an effective core potential approximation have been performed to determine the two experimentally observed geometrical isomers of A~__g__~ O~2~ and the interconversion route betw
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