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Proceedings Paper

Quantum mechanical investigation of ethylcyanobiphenyl molecule
Author(s): Lev M. Babkov; Pavel M. Elkin; I. I. Gnatyuk; Jan I. Kukielski; Galyna A. Puchkovskaya; Kirill E. Uspenskiy
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Paper Abstract

The quantum mechanical investigation of 4-ethyl-4-cyanobiphenyl molecule is represented in this work. The calculations of the structure and IR absorption spectra have been carried out using B3LYP method and 6-31G (d) basis set. The resulting structure was compared with the structure calculated by LEV-100 and calculated spectra were compared with experimental those.

Paper Details

Date Published: 13 July 2004
PDF: 5 pages
Proc. SPIE 5476, Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV, (13 July 2004); doi: 10.1117/12.578922
Show Author Affiliations
Lev M. Babkov, Saratov State Univ. (Russia)
Pavel M. Elkin, Saratov State Univ. (Russia)
I. I. Gnatyuk, Institute of Physics (Ukraine)
Jan I. Kukielski, Univ. of Gdansk (Poland)
Galyna A. Puchkovskaya, Institute of Physics (Ukraine)
Kirill E. Uspenskiy, Saratov State Univ. (Russia)


Published in SPIE Proceedings Vol. 5476:
Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV
Vladimir L. Derbov; Leonid A. Melnikov; Lev M. Babkov, Editor(s)

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