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Application of a Method of Linear Scaling of Frequencies in Calculations of the Normal Vibrations of Polyatomic Molecules
K. V. Berezin, V. V. Nechaev, and T. V. Krivokhizhina
Chernyshevsky State University, Saratov, 410026 Russia
Received June 4, 2002
Abstract: The frequencies of the harmonic vibrations of 88 compounds consisting of atoms of the first period are calculated in the approximation of the hybrid density functional B3LYP with the 6-31G* basis set. Using 1189 frequencies from experimental IR and Raman spectra of these compounds in the gas phase and the corresponding theoretical frequencies, the coefficients of the function of linear scaling are found by the least squares method. The method of linear scaling of frequencies is applied to the prediction of the 108 vibrational frequencies of a porphin molecule. A conclusion is made that this method is promising for the interpretation of vibrational spectra of complex molecules and, in combination with the Pulay method of scaling of a quantummechanical field, for the determination of harmonic force constants.
© 2003 MAIK "Nauka/Interperiodica".
Optics and Spectroscopy, Vol. 94, No. 3, 2003, pp. 357–360. Translated from Optika i Spektroskopiya, Vol. 94, No. 3, 2003, pp. 398–401. Original Russian Text Copyright © 2003 by Berezin, Nechaev, Krivokhizhina.
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