The low lying states of ammonia; generalized valence bond and configuration interaction studies
β Scribed by Ronald Rianda; Robert P. Frueholz; William A. Goddard III
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 405 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Generalized valence bond (GVB) calculations are reported for the 3BI, 'Al, and 'El states of the CH2 molecule. The GVB method is discussed and compared with other multi<onfiguration and separated pati methods. The lowest singlet state ('A') is found to lie O-517 eV about tbc lowest triplet state (3B
## Abstract The allβelectron full configuration interaction (FCI) vertical excitation energies for some low lying valence and Rydberg excited states of BeH are presented in this article. A basis set of valence atomic natural orbitals has been augmented with a series of Rydberg orbitals that have be
## Self -connstent field and conf@uratlon mteractlon ulculatlons were performed on the ground state and the ' (n,x\*), 3(n.a\*) and 3(n.n\*) evxed states ofacetyl fluoride CH3COF Theoretlal vertical excztatlon energes are 4 81 eV for 3(n.n\*). 5 27 eV for t (n,n\*) and 6 15 eV ior 3(~ a\*) The Ltt
Relativistic configuration interaction calculations of the low-lying states (O\*(I), 1.2. O\*(H)) arising from I?=' con@uratio? of BiH and the corresponding h-s states ('z-, 1 A. 'E+) are carried out These states are found to be bound and the calculated spectroscopic properties are compared with the