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- Title
Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-ichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide.
- Authors
Srivastava, Ambrish K.; Pandey, Anoop K.; Pandey, Saurabh; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K.; Misra, Neeraj
- Abstract
A test on calculated vibrational modes of 2-(2,6-dichlorophenyl)-N-(1,3-thiazol-2yl) acetamide using ab initio density functional method has been performed. The calculated harmonic vibrational frequencies are scaled via two schemes, uniform, νscaled = 0.9648νcalculated, and nonuniform, νscaled = 22.1 + 0.9543νcalculated. Scaled vibrational modes are compared with experimental FTIR bands. A good correlation is shown between scaled frequencies with the correlation coefficient, R² = 0.99638-0.99639. This clearly shows that both schemes efficiently reproduce observed spectrum. However, a close investigation of individual normal modes reveals that nonuniform scaling performs much better than uniform scaling especially in the high frequency region.
- Subjects
NON-uniform motion; ACETAMIDE; AB initio quantum chemistry methods; DENSITY functionals; CHLOROPHENOLS; VIBRATIONAL spectra; FOURIER transform infrared spectroscopy
- Publication
International Journal of Spectroscopy, 2014, p1
- ISSN
1687-9449
- Publication type
Article
- DOI
10.1155/2014/649268