On the Electronic Structure of NLi 2 and PLi 2 , Ground and Low-Lying Excited States
β Scribed by Tzeli, Demeter; Papakondylis, Aristotle; Mavridis, Aristides
- Book ID
- 126118448
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 218 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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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
Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state R 'I& of the acetylene cation