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
Density-functional methods for the study of the ground-state vibrations of the guanidinium ion
✍ Scribed by A. L. Magalhães; J. A. N. F. Gomes
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 231 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
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