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

• Authors: Karolina Gdula , Mariusz Barczak , Piotr Borowski
• Languages of publication: EN

Abstracts

EN

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.

• Publisher: Wydawnictwo Uniwersytetu Marii Curie-Skłodowskiej
• Journal: Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia
• Year: 2012
• Volume: 67
• Issue: 1-2
• Pages: 131-153

Dates

published

1 - 12 - 2012

online

25 - 01 - 2014

Contributors

author

Karolina Gdula

• Faculty of Chemistry, Maria Curie-Skłodowska University, Maria Curie-Sklodowska sq. 3, 20-031 Lublin, Poland

author

Mariusz Barczak

• Faculty of Chemistry, Maria Curie-Skłodowska University, Maria Curie-Sklodowska sq. 3, 20-031 Lublin, Poland

author

Piotr Borowski

• Faculty of Chemistry, Maria Curie-Skłodowska University, Maria Curie-Sklodowska sq. 3, 20-031 Lublin, Poland

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Identifiers

DOI

10.2478/v10063-012-0006-5