Equilibrium geometries of the ground 0: "A, ) and the first excited electronic state (%I& the barrier to linearity in the ground state, vertical excitation ener@es and associated osctitor strengths or Metties of various excited states have been calculated for the chlorine ditluoride radical CIFz by
An ab initio CI study of the geometry and spectrum of the HSe2 radical
โ Scribed by Sachchida N. Rai; Robert J. Buenker; Gerhard Hirsch
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 370 KB
- Volume
- 170
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
Ab initio electronic structure calculations are reported for 18 electronic states of the PO 2 radical. Geometric parameters for the X 2A x ground state are calculated at the MRD-CI level with a triple-zeta basis set plus two polarization d functions, as well as Rydberg functions. The vertical excita
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