AM1 and SCF CI PPP study of the electronic structure of isomeric methyl benzonaphthyridines
✍ Scribed by Barbara Mianowska; Wanda Šliwa
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 363 KB
- Volume
- 52
- Category
- Article
- ISSN
- 1386-1425
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📜 SIMILAR VOLUMES
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
## KUBLI-GARFIAS, VAZQUEZ, AND MENDIETA with mono-hydroxyl or di-hydroxyl functional groups showed the lowest HOMO values; the highest LUMO values and quasi degeneracy of HOMO y 1 and LUMO q 1. The HOMO and LUMO of etiocholane and for the mono and di-hydroxyl structures were observed diffused thro
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