화학공학소재연구정보센터
Chemical Physics Letters, Vol.471, No.1-3, 143-147, 2009
First principle simulation of vibrationally resolved A(2)B(1) <-(X)over-tilde(2)A(1) electronic transition of phenyl radical
The A(2)B(1) <- (N) over tilde (2)A(1) electronic transition of phenyl radical has been studied by a recently introduced procedure to compute vibrationally resolved electronic spectra from first principles. Structural and vibrational properties have been obtained with the B3LYP/TD-B3LYP//N07D model, designed for computational studies of free radicals. The Franck-Condon Herzberg-Teller (FC-HT) spectra computed taking into account changes in structures, normal modes, and vibrational frequencies between both electronic states closely resemble their experimental counterpart. It is shown that full-dimensional vibronic models are necessary to reproduce correctly the spectrum shape and should be fully exploited prior to analyze the possible role of nonadiabatic effects. (C) 2009 Elsevier B. V. All rights reserved.