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Izvestiya of Saratov University. Physics, 2009, Volume 9, Issue 2, Pages 19–28
DOI: https://doi.org/10.18500/1817-3020-2009-9-2-19-28 (Mi isuph61) 		 
Physics

The vibrationai spectra of 2-biphenylmethanol and their interpretation by using of molecul structural-dynamical model taking into account mechanical anharmonicity

L. M. Babkova, K. E. Uspenskiya, N. A. Davydovab

a Saratov State University
b Institute of Physics, National Academy of Sciences of Ukraine, Kiev
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DOI: https://doi.org/10.18500/1817-3020-2009-9-2-19-28
Abstract: Using hybrid density functional (B3LYP/6-31(d)) the calculation of the geometry, electro-optical parameters, quartic force field and vibrational spectra of the 2-biphenylmethanol molecule were performed. The vibrational analysis was implemented and the full interpretation of its IR (400-3800 cm$^{-1}$) and Raman (50-3600 cm$^{-1}$) spectra was given.
Keywords: 2-biphenylmethanol, IR spectrum, Raman spectrum, density functional method, molecular modeling, mechanical anharmonicity, quartic force field, fundamental frequency, combinational frequency, overtone.
Document Type: Article
UDC: 539.194
Language: Russian
Citation: L. M. Babkov, K. E. Uspenskiy, N. A. Davydova, “The vibrationai spectra of 2-biphenylmethanol and their interpretation by using of molecul structural-dynamical model taking into account mechanical anharmonicity”, Izv. Sarat. Univ. Physics, 9:2 (2009), 19–28
Citation in format AMSBIB
\Bibitem{BabUspDav09}
\by L.~M.~Babkov, K.~E.~Uspenskiy, N.~A.~Davydova
\paper The vibrationai spectra of 2-biphenylmethanol and their interpretation by using of molecul structural-dynamical model taking into account mechanical anharmonicity
\jour Izv. Sarat. Univ. Physics
\yr 2009
\vol 9
\issue 2
\pages 19--28
\mathnet{http://mi.mathnet.ru/isuph61}
\crossref{https://doi.org/10.18500/1817-3020-2009-9-2-19-28}
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