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The low lying states of ammonia; generalized valence bond and configuration interaction studies

✍ 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

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πŸ“œ SIMILAR VOLUMES


Generalized valence bond wavefunctions f
✍ P.J. Hay; W.J. Hunt; W.A. Goddard III πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 686 KB

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

Full configuration interaction calculati
✍ J. Pitarch-Ruiz; J. SΓ‘nchez-MarΓ­n; A. M. Velasco πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 147 KB

## Abstract The all‐electron 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

Configuration interaction studies on low
✍ K. Vasudevan; F. Grein πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 244 KB

## 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 c
✍ K. Balasubramanian πŸ“‚ Article πŸ“… 1985 πŸ› Elsevier Science 🌐 English βš– 376 KB

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