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2012 | 67 | 1-2 | 131-153
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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.
Słowa kluczowe
Rocznik
Tom
67
Numer
1-2
Strony
131-153
Opis fizyczny
Daty
wydano
2012-12-01
online
2014-01-25
Twórcy
  • Faculty of Chemistry, Maria Curie-Skłodowska University, Maria Curie-Sklodowska sq. 3, 20-031 Lublin, Poland
  • Faculty of Chemistry, Maria Curie-Skłodowska University, Maria Curie-Sklodowska sq. 3, 20-031 Lublin, Poland
  • Faculty of Chemistry, Maria Curie-Skłodowska University, Maria Curie-Sklodowska sq. 3, 20-031 Lublin, Poland
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_v10063-012-0006-5
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