Publications [#231972] of David N. Beratan

Journal Articles
  1. Onuchic, JN; Beratan, DN; Hopfield, JJ, Some aspects of electron-transfer reaction dynamics., The Journal of Physical Chemistry, vol. 90 no. 16 (July, 1986), pp. 3707-3721 [pdf], [doi] .

    We prissent a simple, but complete, quantum mechanical model for electron transfer. It contains the elements necessary to calculate a rate: electron, reaction coordinate(s), and bath. The completeness of the model allows analysis of the dynamical aspects of the transfer (validity of the nonadiabatic, Born-Oppenheimer, and Condon approximations, for example). Interaction between the reaction coordinate(s) and the bath is discussed for "weak" and "strong" coupling, and the rate expression is derived in these limits. A model for donor and acceptor vibronic wave functions is solved exactly by using a molecular orbital approach. The rates are calculated from these states and a comparison with the standard Born-Oppenheimer/Condon result is made. The nature of the "inverted" effect is found to depend on transfer distance and details of the vibronic coupling. © 1986 American Chemical Society.