Ab initio and pseudopotential calculations on the singlet and triplet states of the disilyne isomers
β Scribed by Josef Kalcher; Alexander Sax; Gottfried Olbrich
- Book ID
- 104581229
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 445 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio motecufar orbital cakulations on isomers with the molecular formula CSiFz arc reported at the 3-21G//3-21G and 6-3 lG\*//3-21G ievefs of theory for both the sir&et and triplet energy surfaces wd the results are compared wit11 those for the CSifia surfzrces.
Results from pseudopotential calculations on S-hydroxyindole, tryptamine, 5-hydroxytryptamine, 6-hydroxytryptamine and the imidazolium cation are compared to full ab-initio calculations. The localization of all molecular orbitals is found to be identical with the two methods. Orbital energies from t