- Tytuł:
- An effective scaling frequency factor method (ESFF): review and local factors transferability problem
- Autorzy:
-
Gdula, Karolina
Barczak, Mariusz
Borowski, Piotr - Powiązania:
- https://bibliotekanauki.pl/articles/2079998.pdf
- Data publikacji:
- 2012-12-01
- Wydawca:
- Uniwersytet Marii Curie-Skłodowskiej. Wydawnictwo Uniwersytetu Marii Curie-Skłodowskiej
- Opis:
- 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.
- Źródło:
-
Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia; 2012, 67, 1-2; 131-153
2083-358X - Pojawia się w:
- Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia
- Dostawca treści:
- Biblioteka Nauki
Artykuł