The MO-theoretical Description of Optical Properties in Polymers. Selection rules due to cyclic symmetry
✍ Scribed by G. Wagnière; R. Geiger
- Publisher
- John Wiley and Sons
- Year
- 1973
- Tongue
- German
- Weight
- 321 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0018-019X
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✦ Synopsis
Abstract
The possibility is considered of applying routine semiempirical SCF‐MO‐CI procedures to the optical properties of polymers, such as polyamino acids, for instance. The polymer is assumed to be of intermediate length, namely, long enough that cyclic boundary conditions may be applied, but definitely shorter than the wavelength of incident light. Selection rules such as those which were derived by Moffitt in the frame of the exciton model are here translated into the MO picture. In the case of a helix the transitions polarized perpendicular to the axis of the helix are governed by clear‐cut selection rules only if the number of repeating units N strictly corresponds to an integral multiple of a translational identity period. Questions concerning the tractability of the configuration interaction calculation are discussed.