The five possible isolated-pentagon fullerene isomers of C, are investigated employing the Hartree-Fock self-consistent field method with minimaI and double-zeta quality basis sets. Gf the five structures, two have Cr, symmetry (C,(I) and C,,( II) ), two others have D3,, symmetry (D,,,(I) and Dab (I
The geometric structures of the disulphur difluoride isomers: an experimental and ab initio study
✍ Scribed by Colin J. Marsden; Heinz Oberhammer; Oliver Lösking; Helge Willner
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 898 KB
- Volume
- 193
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
The ground-state potential energy surface of C6H63-+ was explored by ab initio molecular orbital calculations using the split valence 3-21G basis set. Various isomers were located as minima, the most stable corresponding to the fulvene tricat-.... 0 -1 3+ • • ion (1). The heat of formation of 1 Is e
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
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