Theoretical Investigation of the Electronic States of Calcium Carbide, CaC
โ Scribed by Papakondylis, Aristotle; Mavridis, Aristides
- Book ID
- 126918316
- Publisher
- American Chemical Society
- Year
- 2003
- Tongue
- English
- Weight
- 125 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Complete active space MC SCF (CAS SCF) followed by second-order CI calculations are carried out on low-lying states of SeH. Spin-orbit interaction is introduced through a relativistic CI method for the 2113,2, zlI ,,z, zZ &, 3/2 (II) and 5/2 states. Spectroscopic properties of the bound states (R,,
Near-equilibrium four-dimensional potential energy surfaces (stretching coordinates only) have been calculated for the two lowest electronic states of HC,NC+ (B'II and A 'X). With a large dipole moment of A= -4.33 D and a B0 value of 4949( 10) MHz, the 3 \*l-l state appears to be a suitable candidat