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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Density Functional Theory Study of Vibrational Spectra. 1. Performance of Several Density Functional Methods in Predicting Vibrational Frequencies

Zhou, Xuefeng, Wheeless, Christine J.M., Liu, Ruifeng 01 January 1996 (has links)
Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DFT) methods and compared with experimental results. The combination of Becke's exchange with either Lee-Yang-Parr (BLYP) or Perdew's correlation functional (BP86) reproduces the observed frequencies satisfactorily with deviations similar to those of the Hartree-Fock SQM methods. Three hybrid DFT methods are found to yield frequencies which were generally higher than the observed fundamental frequencies. When the calculated frequencies were compared with 'experimental' harmonic frequencies however, Becke's three-parameter hybrid method with Lee-Yang-Parr correlation functional is found to be slightly more accurate, especially for C-H stretching modes. The results indicate that BLYP calculation is a very promising approach for understanding the observed spectral features.

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