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 |
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All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
Cite this
Elongation method for calculating excited states of aromatic molecules embedded in polymers. / Pomogaev, Vladimir; Gu, Feng Long; Pomogaeva, Anna; Aoki, Yuriko.
In: International Journal of Quantum Chemistry, Vol. 109, No. 6, 05.2009, p. 1328-1340.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Elongation method for calculating excited states of aromatic molecules embedded in polymers
AU - Pomogaev, Vladimir
AU - Gu, Feng Long
AU - Pomogaeva, Anna
AU - Aoki, Yuriko
PY - 2009/5
Y1 - 2009/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=67049132384&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67049132384&partnerID=8YFLogxK
U2 - 10.1002/qua.21965
DO - 10.1002/qua.21965
M3 - Article
AN - SCOPUS:67049132384
VL - 109
SP - 1328
EP - 1340
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 6
ER -