Study of the vibrational spectra of Natural Skolecite
β Scribed by Dr. F. Pechar
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 393 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0232-1300
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The harmonic vibrational spectrum of was calculated using density functional theory at the B3LYP and LDA C 70 levels using both 6-31G\* and 3-21G basis sets in symmetry. The calculations were performed analytically by D 5h solving the coupled-perturbed Kohn-Sham equations. The calculated vibrational
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