Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi
Relativistic molecular structure calculations including CI for several low lying states of SnO
β Scribed by K. Balasubramanian; Kenneth S. Pitzer
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 324 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Relativistic quantum calculations including configuration interaction and spin-orbit interaction are described for seven low-lying A-S states of SnO and the corresponding w---w states with spin-orbit interaction. Spectroscopic properties of these states are computed and compared with experimental results. Properties are predicted for several low-lying electronic states that have not yet been observed experimentally_
π SIMILAR VOLUMES
Spin-orbit MRD-CI calculations have been carried out for the potential energy surfaces of the seven lowest-lying electronic states of the BiOH molecule by employing relativistic effective core potentials. The HBiO isomer is found to be 4020 cm 01 less stable because of its inability to form multiple