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Izvestiya of Saratov University. Physics, 2015, Volume 15, Issue 4, Pages 41–44
DOI: https://doi.org/10.18500/1817-3020-2015-15-4-41-44 (Mi isuph250) 		 
Physics

Calculation of scale factors for quantum-mechanical force fields

K. V. Berezin, A. V. Novoselova, M. L. Chernavina, V. I. Berezin, V. V. Novoselov

Saratov State University
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DOI: https://doi.org/10.18500/1817-3020-2015-15-4-41-44
Abstract: A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors.
Keywords: quantum chemical calculations, vibrational spectra of molecules, empirical correction, harmonic force fields, wavenumbers, Pulay’s scaling method.
Document Type: Article
UDC: 539.182/.184, 519.677
Language: Russian
Citation: K. V. Berezin, A. V. Novoselova, M. L. Chernavina, V. I. Berezin, V. V. Novoselov, “Calculation of scale factors for quantum-mechanical force fields”, Izv. Sarat. Univ. Physics, 15:4 (2015), 41–44
Citation in format AMSBIB
\Bibitem{BerNovChe15}
\by K.~V.~Berezin, A.~V.~Novoselova, M.~L.~Chernavina, V.~I.~Berezin, V.~V.~Novoselov
\paper Calculation of scale factors for quantum-mechanical force fields
\jour Izv. Sarat. Univ. Physics
\yr 2015
\vol 15
\issue 4
\pages 41--44
\mathnet{http://mi.mathnet.ru/isuph250}
\crossref{https://doi.org/10.18500/1817-3020-2015-15-4-41-44}
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