Comparison of the electronic structure of borazine and boroxine: an ab initio SCF-LCAO-MO study
โ Scribed by A. Serafini; J.F. Labarre
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 269 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0022-2860
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๐ SIMILAR VOLUMES
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
A previously developed gaussian-byed model potential theory for a single valence electron outside a core has been extended to the simple two-valence electron systems Lip and LiH within the LCAO SCF MO formulation, using an extended valence basis set. Comparisons of the results with corresponding ab