Ab initio SCF LCAO band structure of poly(SN)
β Scribed by C. Merkel; J. Ladik
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 150 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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 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.