Accuracy of the calculation of multiatomic-molecule vibration frequencies by ab initio methods
โ Scribed by V. I. Baranov; L. A. Gribov
- Publisher
- Springer US
- Year
- 1989
- Tongue
- English
- Weight
- 310 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0021-9037
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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
With the two \(\mathrm{HCl}\) bond lengths held fixed at the monomer vibrational ground state value ( \(r_{0}\) \(=1.284 \dot{\AA})\) we have calculated a four-dimensional ab initio potential energy surface of the \(\mathrm{HCl}\) dimer at 400 nuclear geometries covering energies within \(1000 \math