Ab initio SCF calculations for azulene and naphthalene
β Scribed by R.J. Buenker; S.D. Peyerimhoff
- Book ID
- 107731290
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 580 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Three complete sets of the isolated-pentagon-rule fullerene isomers are Ε½ . Ε½ . Ε½ . considered-C 7 species , C 19 species , and C 35 species . The interisomeric 80 86 88 Ε½ . separation energetics is essentially similar at semiempirical AM1, SAM1 and ab initio Ε½ . HFrSTO-3G, HFr3-21G, HFr4-31G level
Ab initio SCF MO and CI calculations on acetylene in linear and bent conformations are reported. It is found that acetylene possesses stable truns-and c&-isomers for most of its low-lying electronicatly excited states.. The calculated transition energies are discussed in relation to the observed opt