Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole.

@article{Sundaraganesan2007ComparisonOE,
  title={Comparison of experimental and ab initio HF and DFT vibrational spectra of benzimidazole.},
  author={N Sundaraganesan and S Ilakiamani and Prabakaran Subramani and B Dominic Joshua},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2007},
  volume={67 3-4},
  pages={628-35}
}
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of benzimidazole. The laser Raman and Fourier transform infrared spectra of benzimidazole were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses were calculated by HF and density functional B3LYP method with the 6-311G(d,p) basis set. The scaled… CONTINUE READING

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