Configuration Interaction and Correlation Effects in Donor-Acceptor Pair Spectra
We report the effects of overlap, configuration interaction and correlation on the electronic: states of DA pairs and on their luminescent spectra. The effect of overlap was calculated from the formulation of Williams (2) and was found to improve somewhat the Ri dependence of the spectra. The effect of configuration interaction was determined by the variation method, allowing hoth the radii and the angular dependences of the electron and positive hole effective mass functions to vary to minimize the total energy. Markedly better agreement between theory and experiment is found. The remaining discrepancy is explained by correlation of the electon and positive hole. The correlation energy is estimated using the free exciton energy. We also compute the effect of configuration interaction on radiative lifetime.
KeywordsElectronic Correlation Hydrogen Molecule Correlation Energy Configuration Interaction Radiative Lifetime
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