Gas phase structure of beryllocene, an ab initio LCAO MO SCF study
โ Scribed by J. Demuynck; M.M. Rohmer
- Book ID
- 107731759
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 318 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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 calculations using three large gaussian basis sets arc reported for the unstable molecule SF2. The cffcct on tbc energy and computed geometry of polarhation functions and their expcrnents is examined, and a variety of one4cciron propertics computed.
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