• A comparative study of the performance of some density functionals for vibronic spectra

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    • Keywords


      Electronic absorption; finite temperature; vibronic spectra; density functionals; Gaussian wave packet propagation.

    • Abstract


      Computed vibronic spectra of four molecules, tetracene, octatetraene, anthracene and pyrene are compared to the experimental spectra with a view to determine the functional that can give the best description. Using a statistical analysis, it is found that M06-2X is best suited for reproducing the 0-0 transition energy while PBE0 and M06 are the best suited functionals for predicting the vibrational frequencies. All the functionals perform equally well in predicting the intensities of vibronic transitions.

    • Author Affiliations



      1. School of Chemistry, University of Hyderabad, Hyderabad, Telangana 500 046, India
      2. Department of Chemistry, Rajiv Gandhi University of Knowledge and Technologies, Basar, Telangana 504 107, India
    • Dates

  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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