CH SRIDHAR REDDY
Articles written in Journal of Chemical Sciences
Volume 129 Issue 7 July 2017 pp 953-961 REGULAR ARTICLE
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.
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