Article ID Journal Published Year Pages File Type
1249693 Vibrational Spectroscopy 2010 6 Pages PDF
Abstract

Scaling methods are often used to facilitate the computational prediction and interpretation of vibrational spectra calculated on the basis of quadratic force fields. In this work, a new, reduced set of scaling factors is proposed for both scaled quantum mechanical (SQM) force fields and the recently proposed effective scaling frequency factor (ESFF) method. The calculations are based on a training set of 30 molecules (660 experimental frequencies). By an appropriate regrouping of internal coordinates we were able to reduce the number of scaling factors from 11 down to 9 without loss of quality in the scaled frequencies. The main difference between the new and previously used set of scaling factors is the splitting of the general non-hydrogen XX stretch into two subgroups that differ in their scaling factors by nearly 0.02. This increases flexibility in the 1000–2500 cm−1 region.

Related Topics
Physical Sciences and Engineering Chemistry Analytical Chemistry
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