The Electronic Structure of ScAl + . Ground and Low-Lying Excited States
β Scribed by Tzeli, Demeter; Mavridis, Aristides
- Book ID
- 126320590
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 253 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The ground state and low-lying states of MgH: are studied at the complete-active-space self-consistent-field and multireference configuration-interaction levels of theory. The binding energies of the \*I& and 2B2 states (relative to their asymptote) are significantly larger than that of the \*A, gro
## Abstract Multiconfigurational secondβorder perturbation theory (CASSCF//CASPT2) and quadrupleβΞΆ ANOβRCC basis sets were employed to investigate the ground and lowβlying electronic states of MoB and MoB^+^. Spectroscopic constants, potential energy curves, wavefunctions, Mulliken population analy