Ab initio pseudopotential calculation of phonon frequencies in lithium
β Scribed by Rajendra P. Gupta
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 213 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
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
In this work, we have calculated ab initio the vibrational modes and the phonon frequencies for the SiC (100) surfaces. Our results are in good agreement with the available experimental data whenever this comparison is possible: in fact, most of our obtained results are predictions. For the accepted