This book focuses on the basic concepts in molecular reaction dynamics, which is the
microscopic atomic-level description of chemical reactions, in contrast to the macroscopic
phenomenological description known from chemical kinetics. It is a very extensive
field and we have obviously not been able, or even tried, to make a comprehensive
treatment of all contributions to this field. Instead, we limited ourselves to give a
reasonable coherent and systematic presentation of what we find to be central and
important theoretical concepts and developments, which should be useful for students
at the graduate or senior undergraduate level and for researchers who want to enter
the field.
The purpose of the book is to bring about a deeper understanding of the atomic
processes involved in chemical reactions and to show how rate constants may be determined
from first principles. For example, we show how the thermally-averaged rate
constant k(T ), known from chemical kinetics, for a bimolecular gas-phase reaction
may be calculated as proper averages of rate constants for processes that are highly
specified in terms of the quantum states of reactants and products, and how these
state-to-state rate constants can be related to the underlying molecular dynamics.
The entire spectrum of elementary reactions, from isolated gas-phase reactions, such
as in molecular-beam experiments, to condensed-phase reactions, are considered. Although
the emphasis has been on the development of analytical theories and results
that describe essential features in a chemical reaction, we have also included some
aspects of computational and numerical techniques that are used when the simpler
analytical results are no longer accurate enough.
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