OSCILLATOR STRENGTHS FOR ELECTRONIC SPECTRA OF CONJUGATED MOLECULES FROM TRANSITION GRADIENTS: POLYACENES
Loading...
Date
1968
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Transition dipole moments for the $N-V_{1}$ and $N-V_{2}$ transitions of eight polyacenes calculated from transition gradients, rather than the more conventional transition moments, are in good agreement with experiment. Integration over the complete experimental absorption curve yields a quantity relatively independent of overlapped bands, ``intensity stealing,'' configuration interaction etc. Use of this integrated intensity shows unambiguously that the transition gradient is to be preferred over the transition dipole dipole if simple $\pi$-electron wavefunctions are to be used for calculating absorption strength.
Description
Author Institution: Department of Chemistry, University of Washington