Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics

Literature Information

Publication Date 2024-01-10
DOI 10.1039/D3CP04794F
Impact Factor 3.676
Authors

I-Yun Hsiao, Yoshiaki Teranishi, Hiroki Nakamura


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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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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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