Ab initio study of excited electronic states and vibronic spectra of phenyl radical

Gap Sue Kim, Alexander M. Mebel, Sheng H. Lin

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Abstract

Geometries, vibrational frequencies, excitation energies, and vibronic spectra of seven excited states of C 6H 5 have been studied by multireference ab initio calculations. For the 1 2B 1, 1 2B 2, 2 2B 2, and 2 2B 1 states the most intense vibronic peaks are calculated at 17952, 37744, 43380, and 43251 cm -1, respectively, and for 1 2A 2, 2 2A 1, and 3 2A 1 upper estimates for adiabatic excitation energies are 22176, 30988, and 42543 cm -1. We have assigned the 530-440 nm band in the absorption spectra to 1 2B 1 with possible contribution from 1 2A 2, the 265-230 nm band to 1 2B 2 and 3 2A 1, and intense peaks starting from ∼212 nm to 2 2B 1 and 2 2B 2.

Original languageEnglish
Pages (from-to)421-431
Number of pages11
JournalChemical Physics Letters
Volume361
Issue number5-6
DOIs
StatePublished - 6 Aug 2002

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