Ab initio configuration interaction calculations have been carried out for Sill + using a large Gaussian basis set. Calculated spectroscopic constants of the X a X Γ· and A llI states as well as the excitation energy and the f0o value of the A III ~ X 1X Γ· transition and the lifetime z o of the A1H s
Ab initio Based Configuration Interaction Study of the Electronic Spectrum of GeS
β Scribed by Dutta, Antara; Chattopadhyaya, Surya; Das, Kalyan Kumar
- Book ID
- 120073150
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 119 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The present paper represents the first part of an extensive theoretical study on the electronic spectrum of B 2 H 2 . The results of ab initio calculations of the vertical spectrum and the trans-and cis-bending potential curves for the lowlying triplet and singlet electronic states are reported. Spe
The results of ab initio calculations of the potential curves for the torsional motion, symmetric H-B stretching, and B-B stretching in low-lying valence-and Rydberg-character triplet and singlet electronic states of B 2 H 2 are reported. Particularly, the dissociation process B 2 H 2 r BH / BH out