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.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry