Potential curves for several confiirations of polymers consisting of two, thre& five, and six water mo1ecoIe.s have b&n calculated by the extended Hiickel method-. Results for dimers show quaIit&ive agreement with the results of -ab\_initio c&uIauons. The methoopredicts non-additivity of the hydroge
Application of extended Hückel method in analysis of properties of phenol molecule in various conformations
✍ Scribed by S. G. Gagarin; I. A. Lygina
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1976
- Tongue
- English
- Weight
- 200 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0022-4766
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📜 SIMILAR VOLUMES
The graph-theory derived model for the bonding topology in the globally delocalized polyhedral boranes B6H;-and Bl2H1:-is evaluated by comparison of the energies of the core molecular orbitals with those obtained by the 1962 LCAO-MO extended Hiickel calculations of Hoffmann and Lipscomb. Of particul
Comparisons of iron and sulphur atomic charges, derived fram extended Hiickeef calcutntions, with core electron binding energies determined from X-rap photoelectron spectrostopy yield good correlations Car neutral molecules. The assumptions and limitations of such correlations are discussed briefly.