The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra
β Scribed by Dmitry Shcherbin; Kenneth Ruud
- Book ID
- 108089029
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 402 KB
- Volume
- 349
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
This method does not require the prior knowledge of the experimental absorption spee tra or transition moments of the bases forming the dinucleoside phosphates. Calculated spectra were obtained in good agreement with experimental spectra for four dinucleoside phosphates, ApA, UpU, GpA, and UpA, and
## Abstract Theory is presented for determining the effects of band structure on electronic CD spectra. In this development, the effect of the firstβorder correction to the BornβOppenheimer approximation is considered. This removes the unrealistic feature of identical CD and absorbance spectral ban