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Theoretical calculations of the geometries and of the lowest optical transitions of singly and doubly charged oligodiacetylenes
- Publication Year :
- 2001
- Publisher :
- ELSEVIER SCIENCE SA, 2001.
-
Abstract
- We have performed theoretical calculations on the singly and doubly charged species of the lowest unsubstituted oligodiacetylenes, with the scope of achieving information on the charged photoexcitations of polydiacetylenes. On the basis of the AM1-optimized geometries of the radical ions and of the dications we have computed their low-energy vertical transitions, using the INDO-SCI method in order to take into account the electron correlation. Extrapolated polymer results are compared with the photoinduced absorption spectra.
- Subjects :
- Electronic correlation
Absorption spectroscopy
Chemistry
Bipolarons
Polarons
Polydiacetylenes
Quantum chemical calculations
Mechanical Engineering
Optical transition
Metals and Alloys
Condensed Matter Physics
Photochemistry
Polaron
Molecular physics
Electronic, Optical and Magnetic Materials
Ion
Mechanics of Materials
Materials Chemistry
Physics::Chemical Physics
Charged species
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....260a7453c1d0e8d0dfc72a3fd5c259fa