Ultraviolet resonance Raman excitation profiles of pyrimidine nucleotides

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Abstract
A semiempirical theoretical method for calculating the resonant Raman excitation profiles (RREP) from the measured absorption profile is developed and applied to measurements on pyrimidine mononucleotides. The method is general and provides a way of checking the consistency of a measured RREP with a measured absorption profile. From this treatment one obtains Δej, the shift in the equilibrium position of the normal coordinate Qj when the molecule is excited to the eth (resonant) electronic state. This quantity is useful in the estimation of the excited state geometry. Some error in our calculated values of Δej may result because changes in the excited state normal‐mode frequencies have not been included in our evaluation of the Franck–Condon factors.