Abstract

An accurate method is proposed to deal with such nonadiabatic transitions as those energetically inaccessible, namely, classically forbidden transitions. This is formulated by using the corresponding Zhu-Nakamura formulas and finding the optimal paths in the classically forbidden tunneling regions that maximize the overall transition probabilities. This can be done for both the nonadiabatic tunneling type (so-called normal case in electron transfer) in which two diabatic potentials have opposite signs of slopes and the Landau-Zener type (inverted case) in which two diabatic potentials have the same sign of slopes. The method is numerically demonstrated to be useful for clarifying chemical and biological dynamics.

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