Semiempirical molecular orbital calculations on π electron systems
✍ Scribed by R. A. Thuraisingham; S. H. M. Nilar
- Publisher
- John Wiley and Sons
- Year
- 1980
- Tongue
- English
- Weight
- 185 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0020-7608
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## Abstract The molecular structure of ellagic acid has been optimized by using PM3 semiempirical MO method. Ellagic acid has been calculated to be planar with the molecular symmetry of __C__~2h~. The lactone carbonyl groups are not tilted from the molecular plane. CNDO/S MO method has been used to
A study of .n-electron systems confined by impenetrable surfaces is presented. The study results in a nonempirical-based approach to obtain confinement-adapted semiempirical .n-Hamiltonians including repulsive terms (PPP or Hubbard). The impenetrable surface confinement of a physical system involves