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Proceedings Paper

Quantum mechanical modeling of the 2-biphenylmethanol molecule
Author(s): Lev M. Babkov; Jan Baran; Nadejda A. Davydova; Pavel M. Elkin; Jan I. Kukielski; Kirill E. Uspensky
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Paper Abstract

The quantum mechanical investigation of 2-biphenylmethanol 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. Two conformers of the molecule were found and then they were compared with the structure calculated by LEV-100.

Paper Details

Date Published: 13 July 2004
PDF: 8 pages
Proc. SPIE 5476, Saratov Fall Meeting 2003: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling IV, (13 July 2004); doi: 10.1117/12.578924
Show Author Affiliations
Lev M. Babkov, Saratov State Univ. (Russia)
Jan Baran, Institute of Low Temperature and Structure Research (Poland)
Nadejda A. Davydova, Institute of Physics (Ukraine)
Pavel M. Elkin, Saratov State Univ. (Russia)
Jan I. Kukielski, Univ. of Gdansk (Poland)
Kirill E. Uspensky, 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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