VIBRONIC CALCULATIONS IN BENZENE BY CNDO/S CNDO/S
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Date
1974
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Ohio State University
Abstract
calculations of transition moments are displaced nuclear coordinates (Q) are performed for benzene, At every Q, the sum of the separately calculated Herzberg-Teller (H-T) components from the ground and the excited states is found to be equal to the computed total transition moment for each vibronically active normal mode in the $^{1}B_{2u}$ and $^{1}B_{1u}$ electronic transitions. The usually neglected ground state term is seen to be significantly weaker than the excited state component. The Q dependence of these transition moments is determined to be nearly linear, even to twice the root-mean-square displacement, although in some cases, higher order effects are found The vibronic (H-T) CNDO/S oscillator strengths are presented.
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Author Institution: Department of Chemistry, Cornell University