Ab milio SCF and CI calculations usmg a double-zeta plus polarrwr~on bans SIX hdx,s been prrlormed on the chlorms difluoride cation (GIFT ) and the anion (CIF; ) to determine [heir ground-slate electrontc structure The ClF;l ran IF predfcwd lo have a suongly benr (G,) swucmre (bond angle -Leo) and t
โฆ LIBER โฆ
Structure and ring cleavages of the phosphirane cation: a theoretical ab initio SCF-CI study
โ Scribed by Chaquin, Patrick; Gherbi, Amel
- Book ID
- 126257812
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 944 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0022-3263
No coin nor oath required. For personal study only.
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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