Inelastic Charge Transfer Dynamics in Donor-Bridge-Acceptor Systems Using Optimal Modes

@article{Yang2016InelasticCT,
  title={Inelastic Charge Transfer Dynamics in Donor-Bridge-Acceptor Systems Using Optimal Modes},
  author={Xummo Yang and Eric R. Bittner},
  journal={arXiv: Materials Science},
  year={2016}
}
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition. Our approach concentrates the coupling between the electronic and nuclear degrees of freedom into a small number of reduced harmonic modes that can be written as linear combinations of the vibrational normal modes of the molecular system about a given… 
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