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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.… Click to show full 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.
Keywords:
study performance;
comparative study;
performance density;
functionals vibronic;
vibronic spectra;
density functionals
Journal Title: Journal of Chemical Sciences
Year Published: 2017
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Journal Title: Journal of Chemical Sciences
Year Published: 2017
Link to full text (if available)
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recommendations!