Computational Study of the Vibrational Spectra of α- and β-Keggin Polyoxometalates
✍ Scribed by Adam J. Bridgeman
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 162 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0947-6539
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The complete harmonic force field and dipole moment derivatives have been computed for toluene at the Hartree-Fock level using a 4-21G basis set. The six scale factors optimized for benzene were used to scale the computed harmonic force constants of toluene. The vibrational frequencies of toluene co
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