Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane
β Scribed by Jalkanen, K. J.; Stephens, Philip J.; Amos, R. D.; Handy, N. C.
- Book ID
- 126034749
- Publisher
- American Chemical Society
- Year
- 1988
- Tongue
- English
- Weight
- 314 KB
- Volume
- 110
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
A rigorous theory of vibrational rotational strengths was recently developed by Stephens. We report the first comparisons of calculations using this theory with experimental vibrational circular dichroism data. The theory is implemented using SCF MO electronic wavefunctions and a 4-31G basis set. Th
A theory of type B magnetic vibrational circular dichroism (MVCD) is developed and applied. The motion of the nuclei is treated classically and the momentum correlation between their motion and the electronic motion is treated explicitly.