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Comparisons of ab-initio and empirical vibrational intensities for isotopic water molecules

✍ Scribed by Grady Carney

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
66 KB
Volume
24
Category
Article
ISSN
0022-4073

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Near ab-initio methods for the calculations of large molecules: Comparison of pseudopotential and ab-initio results
✍ 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