Siberian Federal University 
- Issue
- Journal of Siberian Federal University. Chemistry. 2009 2 (4)
- Authors
- Pomogaev, Vladimir A.; Avramov, Pavel V.; Kachin, Sergei V.
- Contact information
- Pomogaev, Vladimir A. : Siberian Federal University ; 79 Svobodny, Krasnoyarsk, 660041 Russia , e-mail: ; Avramov, Pavel V. : Siberian Federal University ; 79 Svobodny, Krasnoyarsk, 660041 Russia; Kachin, Sergei V. : Siberian Federal University ; 79 Svobodny, Krasnoyarsk, 660041 Russia
- Keywords
- photophysical properties; organic compounds; molecular dynamics; semi-empirical Hartree-Fock
- Abstract
Semi-empirical Quantum-Chemical calculations of the photophysical molecular properties of cyanoanthracene and surrounding argon cell under different thermodynamical conditions were performed using the MD DL_POLY code. Photophysical scheme of the lowest energy levels and transition probabilities was plotted for the individual molecule. Vibrational profiles of the long-wave absorption electronic band and the first excited Frank-Condon singlet state with fluorescent live-times of the oscillating molecule were obtained. Based on the theoretical results, experimental spectroscopic data have been interpreted.
- Pages
- 315-326
- Paper at repository of SibFU
- https://elib.sfu-kras.ru/handle/2311/1654
Journal of Siberian Federal University. Chemistry / The Influence of Thermodynamical Conditions on the Photophysical Properties of Cyanoantracene
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