Ab Initio Calculations on Uracil−Water
✍ Scribed by van Mourik, Tanja; Price, Sarah L.; Clary, David C.
- Book ID
- 126092704
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 87 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
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An equation been derived to calculate, ab inifio, the frequencies and intensities of a resonant Raman spectrum from the transform theory of resonance Raman scattering. This equation has been used to calculate the intensities of the ultraviolet resonance Raman spectra from the first n -~\* excited st
## Abstract __Ab initio__ SCF calculations are reported for the porphin molecule. The positions of the central protons have been optimized, and the equilibrium geometry is found to be a linear NH ⃛ HN arrangement. The NH vibrational frequencies have been computed and are compared to experimentally