AB initio SCF LCAO MO Calculations on styrene
✍ Scribed by Jan E. Almlöf; P. Ulf Isacsson; P. Johan Mjöberg; Wiktor M. Ralowski
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 254 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Semi-cmpiriwl SCF calculntions fCNDO/7-) of the trigonnl-bipyramidal molecule ClOzF3 proved the Czv cont$,uration to hnvc the highest strtbilizntion, in accord wiih empirical rules, and with an interpretation of the IR sFecrntm of :1 wry recent first preparation of th!; compound. 1. lritroduction Qu
Minimal basis set non-empiricral SCF LCAO MO calculations on cyclooctatetiaene I, its &anion11 and its bicyclic valence tautomer III kad to i: ring inversion barrier of 17.8 kiral/mde for the ptient molecu!+ a phnar D,h structure for the dianion, and an energy difference of 3.9 kuijmok: bchveen I an
Ab initio SCF MO calculations with gauss&-type orbit& have been '@formed on the perchlorate ion. The results correlate very well with those obtained from recent photoe~ec~on spectra, and they have been compared to remulti Llomputed u&g the &attered-wave method. The influence of chlorine 3d orbit& in
Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and
Ab initio SCF !\_CAO MO calculations, using gaussian-type functions and large basis sets with ncnr Hartree-Fock accuracy, have been carried out for the ground state of the permnnganate ion. The largest calculation performed ap plied 203 primitive gaussians.