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An effective scaling frequency factor method (ESFF): review and local factors transferability problem

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Gdula K., Barczak M., Borowski P.

2012

vol. 67

issue 1-2

131-153

Scaling procedures are known to reproduce very accurate vibrational spectra provided that multiparameter scaling in conjunction with high-quality force fields is carried out. In contrast to purely theoretical approaches (variational and perturbational), they are applicable to large systems. In this work, a brief review of the scaling procedures is given. The emphasis is put on the recently proposed effective scaling frequency factor (ESFF) method [Chem. Phys. Lett., 446, 191, (2007), J. Mol. Spectr., 264, 66, (2010)] - the multiparameter frequency scaling method providing better scaled frequencies than the well-established scaled quantum mechanical (SQM) force field approach. In addition, the results of our calculations on the benzene-based related systems, i.e., benzene and most of its methyl derivatives, are presented. The calculations concern the middle- and low-frequency range of the vibrational spectra, where strong mixing of the local vibrations often takes place. The factors transferability problem is discussed.

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1 Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia

1 2012

1 Barczak M.

1 Borowski P.

1 Gdula K.

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An effective scaling frequency factor method (ESFF): review and local factors transferability problem