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Anharmonic Analysis of the Vibrational States of Pyrimidine by the Density Functional Method
K. V. Berezin, V. V. Nechaev, and P. M. El’kin
Chernyshevsky State University, Saratov, 410026 Russia
Received October 3, 2003
Abstract: The quartic force field of pyrimidine is calculated in the approximation of the hybrid density functional B3LYP/6-31G(d). On the basis of this force field, the IR spectrum of pyrimidine in the range 250–3800 cm–1 is interpreted. The Darling–Dennison and Fermi resonances are taken into account and their spectral manifestations are analyzed. A combined method for the anharmonic analysis of the vibrational states of polyatomic molecules that employs the theoretical anharmonicity constants and experimental frequencies is proposed. The method ensures a higher prediction accuracy.
© 2004 MAIK "Nauka/Interperiodica".
Optics and Spectroscopy, Vol. 97, No. 2, 2004, pp. 210–220. Translated from Optika i Spektroskopiya, Vol. 97, No. 2, 2004, pp. 224–234. Original Russian Text Copyright © 2004 by Berezin, Nechaev, El’kin.

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