Issue 5, 2024

Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics

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.

Graphical abstract: Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics

Article information

Article type
Communication
Submitted
03 Mph 2023
Accepted
06 Phe 2024
First published
10 Phe 2024

Phys. Chem. Chem. Phys., 2024,26, 3795-3799

Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics

I. Hsiao, Y. Teranishi and H. Nakamura, Phys. Chem. Chem. Phys., 2024, 26, 3795 DOI: 10.1039/D3CP04794F

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