Abstract
Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4-dicyanomethylene-4H-pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum-chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems.
| Original language | English |
|---|---|
| Pages (from-to) | 1328-1340 |
| Number of pages | 13 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 109 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - May 2009 |
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
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Pomogaev, V., Gu, F. L., Pomogaeva, A., & Aoki, Y. (2009). Elongation method for calculating excited states of aromatic molecules embedded in polymers. International Journal of Quantum Chemistry, 109(6), 1328-1340. https://doi.org/10.1002/qua.21965