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Matrix Method for the Determination of Scaling Factors for Quantum-Mechanical Force Fields
K. V. Berezin
Chernyshevsky State University, Saratov, 410026 Russia
Received September 9, 2002
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. The correlation between the experimental and calculated frequencies upon scaling of the force field is discussed.
© 2003 MAIK "Nauka/Interperiodica".
Optics and Spectroscopy, Vol. 94, No. 3, 2003, pp. 354–356. Translated from Optika i Spektroskopiya, Vol. 94, No. 3, 2003, pp. 394–397. Original Russian Text Copyright © 2003 by Berezin.



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