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Ab-initio calculation, using ab-initio pseudopotentials, of some electronic properties of ethane, methylsilane and disilane

✍ Scribed by Sid Topiol; Mark A. Ratner; Jules W. Moskowitz


Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
562 KB
Volume
20
Category
Article
ISSN
0301-0104

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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