Ab initio study of the lowest-lying electronic states of the LiAs molecule
β Scribed by de Lima Batista, Ana Paula; Ornellas, Fernando Rei
- Book ID
- 123284564
- Publisher
- Elsevier
- Year
- 2013
- Tongue
- English
- Weight
- 452 KB
- Volume
- 1009
- Category
- Article
- ISSN
- 2210-271X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low-lying electronic states X %-, a 'A, A 3n and 1 'II of the CCS molecule have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our optimized geometric parameters
The potential energy surfaces for the two lowest states of the HPF molecule are computed using an ab initio multireference single-and doubleexcitation MRD CI method employing an A0 basis of slightly better than double-zeta plus polarisation quality. Spectroscopic constants for both the X \*A" and A