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Quantum mechanical tunneling plays important roles in a wide range
of natural sciences, from nuclear and solid-state physics to proton
transfer and chemical reactions in chemistry and biology.
Responding to the need for further understanding of
multidimensional tunneling, the authors have recently developed
practical methods that can be applied to multidimensional systems.
Quantum Mechanical Tunneling in Chemical Physics presents basic
theories, as well as original ones developed by the authors. It
also provides methodologies and numerical applications to real
molecular systems. The book offers information so readers can
understand the basic concepts and dynamics of multidimensional
tunneling phenomena and use the described methods for various
molecular spectroscopy and chemical dynamics problems. The text
focuses on three tunneling phenomena: (1) energy splitting, or
tunneling splitting, in symmetric double well potential, (2) decay
of metastable state through tunneling, and (3) tunneling effects in
chemical reactions. Incorporating mathematics to explain basic
theories, the text requires readers to have graduate-level math to
grasp the concepts presented. The book reviews low-dimensional
theories and clarifies their insufficiency conceptually and
numerically. It also examines the phenomenon of nonadiabatic
tunneling, which is common in molecular systems. The book describes
applications to real polyatomic molecules, such as vinyl radicals
and malonaldehyde, demonstrating the high efficiency and accuracy
of the method. It discusses tunneling in chemical reactions,
including theories for direct evaluation of reaction rate constants
for both electronically adiabatic and nonadiabatic chemical
reactions. In the final chapter, the authors touch on future
perspectives.
Nonadiabatic transition is a highly multidisciplinary concept and
phenomenon, constituting a fundamental mechanism of state and phase
changes in various dynamical processes of physics, chemistry and
biology, such as molecular dynamics, energy relaxation, chemical
reaction, and electron and proton transfer. Control of molecular
processes by laser fields is also an example of time-dependent
nonadiabatic transition.In this new edition, the original chapters
are updated to facilitate enhanced understanding of the concept and
applications. Three new chapters - comprehension of nonadiabatic
chemical dynamics, control of chemical dynamics, and manifestation
of molecular functions - are also added.
Nonadiabatic transition is a highly multi-disciplinary concept and
phenomenon, constituting a fundamental mechanism of state and phase
changes in various dynamical processes of physics, chemistry and
biology. This book is intended to be readable to a broad audience
so that they can deepen their understanding of the basic concepts
of both time-independent and time-dependent nonadiabatic
transitions. Quantum mechanically intriguing phenomena such as
complete reflection and nonadiabatic tunneling are emphasized. The
Zhu-Nakamura theory that can deal with non-negligible classically
forbidden transitions is explained. Furthermore, by controlling
nonadiabatic transitions induced by an external field such as
laser, designing chemical reaction dynamics as we desire is shown
to be theoretically possible.
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