Ab initio CI study of the electronic spectrum of acetone
β Scribed by Bernd Hess; Pablo J. Bruna; Robert J. Buenker; Sigrid D. Peyerimhoff
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 917 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The ground-state spectroscopic constants, vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the dibromide ion, Brc by the ab initio MRD CI method using a double-zeta Gaussian basis augmented with a set of diffuse p functions, together with an s an
J,%e ~~arac~cris~es of the UoCI m&c& and its various dissociation praducts are investigated with the help of the ab initio MRD CX method; the HOC1 dipole moment as well as the structural data for the isomeric HCIO species are also eal-c&ted. The results obtained for the vertical spectrum of HOC1 sug
The equilibrium geometry of the ground state (X 'xc,), vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the trichloride ion, Cl,, by the ab initio MRD CI method using a double-zeta plus polarization basis set. The calculated transition energies a
The present paper represents the first part of an extensive theoretical study on the electronic spectrum of B 2 H 2 . The results of ab initio calculations of the vertical spectrum and the trans-and cis-bending potential curves for the lowlying triplet and singlet electronic states are reported. Spe