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A new scaling algorithm for predicting vibrational spectra of polyatomic molecules

✍ Scribed by M. Vijay Madhav; S. Manogaran

Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
2009
Tongue
English
Weight
101 KB
Volume
121
Category
Article
ISSN
0253-4134

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Scaling factors for the prediction of vibrational spectra. I. Benzene molecule
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The performance of semiempirical, ab initio, and density functional methods in calculating and describing the vibrational frequencies of benzene was determined. Different levels were used. The modes were characterized by the magnitude and direction of the displacement vector. The error in the calcul