ChemInform Abstract: Infrared Spectra and Density Functional Calculations of the SUO2 Molecule.
β Scribed by Xuefeng Wang; Lester Andrews; Colin J. Marsden
- Publisher
- John Wiley and Sons
- Year
- 2009
- Weight
- 16 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0931-7597
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## Abstract For Abstract see ChemInform Abstract in Full Text.
The vibrational force Γelds of trans-stilbene, cis-stilbene, trans-4,4ΒΊ-diΓuorostilbene and trans-azobenzene were computed by employing gradient corrected density functional theory. Raman intensities were evaluated by numerical second di β erentiation of energy gradients and used together with comput
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