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Band structure of electronic circular dichroism spectra and the born-oppenheimer approximation

✍ Scribed by T. G. Dewey

Publisher
Wiley (John Wiley & Sons)
Year
1983
Tongue
English
Weight
446 KB
Volume
22
Category
Article
ISSN
0006-3525

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✦ Synopsis

Abstract

Theory is presented for determining the effects of band structure on electronic CD spectra. In this development, the effect of the first‐order correction to the Born‐Oppenheimer approximation is considered. This removes the unrealistic feature of identical CD and absorbance spectral band structures present in previous models. The predicted order of magnitude of this correction is consistent with experimentally observed differences in CD and absorbance band structure. A Green function formalism is used to determine the contribution of the intrinsic CD to the total CD of an aggregate of chromophores. The intrinsic CD can be determined from the monomeric CD that has been corrected for effects of the intermolecular interactions in the aggregate.

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