Asian Journal of Physics Vol. 20, No 4 (2011) 403-423

Density functional theory computations on vibrational spectra: Scaling procedures to improve the results

M Alcolea Palafoxa , V K Rastogib, Kaushal Ranic and J K Vatsb
aDepartamento de Química-Física I. Facultad de Ciencias Químicas Universidad Complutense, Madrid- 28040-ES. SPAIN

bDepartment of Physics, CCS University Campus, Meerut-250004, India.

cIndian Spectroscopy Society, K C 68/1 Old Kavi Nagar, Ghaziabad-201 002, India

The basic Density Functional Theory (DFT) was described, and the most common density functionals were listed. The performance of ab initio and DFT methods in calculating the geometric parameters and vibrational frequencies was analyzed. The accuracy of the results in the isolated state, as well as in the solid state was shown in the IR and Raman spectra. To correct the calculated frequencies, several scaling procedures were described in detail. A comprehensive compendium of the mainly scale factors available to date for a good accurate prediction of the frequencies was also shown. Examples of each case were presented, with special attention to the benzene and uracil molecules and to some of their derivatives. © Anita Publications. All rights reserved.
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