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Ab initio and pseudopotential calculations on the singlet and triplet states of the disilyne isomers

✍ 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

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πŸ“œ SIMILAR VOLUMES


Ab initio calculations on the lowest sin
✍ A.C. Hopkinson; M.H. Lien; I.C. Csizmadia πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 442 KB

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.

Near ab-initio methods for the calculati
✍ Roman Osman; Harel Weinstein πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 571 KB

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