Article ID Journal Published Year Pages File Type
5374299 Chemical Physics 2012 11 Pages PDF
Abstract
► Dynamic shift of spectra is equal to difference of reorganization energy. ► Intensity enhancement of absorption is against intensity weakening of fluorescence. ► The CASSCF method provides good accuracy for simulation of geometry difference. ► The first-order anharmonic correction is leading contribution to vibronic spectra.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Anharmonic Franck-Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyrimidine
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