The vertical excitation energies and a lifetime of the two lowest singlet excited states of the conjugated polyenes from C2 to C22: Ab initio, DFT, and semiclassical MNDO‐MD simulations
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DOI: 10.1002/jcc.27040
Abstract: Electronic excited states in the series of polyene molecules were explored. Optimal ground‐state geometry was used for the evaluation of vertical excitation energies. Results of a chosen set of functionals were compared to post‐HF methods… read more here.
Keywords: state; excited states; vertical excitation; mndo ... See more keywords