Сайт Березина Кирилла Валентиновича

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Quantum-Mechanical Calculation of the Frequencies of the Normal Vibrations and Intensities of the IR and Raman Bands of Pyridine N-Oxide
K. V. Berezin
Chernyshevsky State University, Saratov, 410026 Russia
Received June 4, 2002
Abstract: The frequencies of the normal vibrations and the intensities of the bands in the IR and Raman spectra of pyridine N-oxide and three of its isotopomers are calculated with the density functional theory by using the Becke exchange and Lee–Yang–Parr correlation functionals with the 6-311+G(d,p) basis set. The scaling of the force constants in independent natural coordinates is performed. The force field of pyridine N-oxide in independent symmetry coordinates is obtained. A new assignment of the frequencies of some vibrations in the isotopomers is proposed. On the basis of the calculated frequencies and intensities, the vibrational IR and Raman spectra of pyridine N-oxide are modeled.
© 2003 MAIK "Nauka/Interperiodica".
Optics and Spectroscopy, Vol. 94, No. 2, 2003, pp. 179–184. Translated from Optika i Spektroskopiya, Vol. 94, No. 2, 2003, pp. 209–213. Original Russian Text Copyright © 2003 by Berezin.

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