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Computational spectroscopy and computational quantum chemical
dynamics is a vast field in physical chemistry. Significant part of
this field is developed based on the concepts of time-dependent
quantum mechanics and its numerical implementations.This book gives
an introduction to the Time-Dependent Quantum Chemistry for use
with any introductory college/university course in optics,
spectroscopy, kinetics, dynamics, or experimental physical
chemistry or chemical physics of the kind usually taken by
undergraduate and graduate students in physical chemistry. In this
book, different concepts of time-dependent quantum mechanics are
systematically presented by first giving emphasis on the
contrasting viewpoint of classical and quantum mechanical motion of
a particle, then by demonstrating the ways to find classical
flavour in quantum dynamics, thereafter by formally defining the
wavepacket which represents a quantum particle and finally by
demonstrating numerical methods to explore the wavepacket dynamics
in one dimension. Along with the analytical theory, accompanying
Python chapters in this book take readers to a hands-on tour with
Python programming by first giving them a quick introduction to the
Python programming, then by introducing the position-space grid
representation of the wavefunction, thereafter, by making them
familiarized with the Fourier transform to represent the
discretized wavefunction in momentum space, subsequently by showing
the Python-based methodologies to express Hamiltonian operator in
matrix form and finally by demonstrating the entire Python program
which solves the wavepacket dynamics in one dimension under
influence of time-independent Hamiltonian following split-operator
approach.Rigorous class-testing of the presented lecture notes at
the Indian Institute of Science, GITAM University and at NPTEL
platform reveals that physical chemistry students, after thoroughly
going through all chapters, not only develop an in-depth
understanding of the wavepacket dynamics and its numerical
implementations, but also start successfully writing their own
Python code for solving any one dimensional wavepacket dynamics
problem.
This book covers important new developments of the last five years
in the area of cluster chemistry, presenting an excellent view of
the successes and shortcomings of both current state-of-the-art
theory and experiment. Each chapter, contributed by a leading
expert, places heavy emphasis on theory without which the detailed
analysis of the spectroscopic and kinetic results would be
compromised. The cluster reactions reviewed in this work include
electron and proton transfer reactions, hot atom reactions,
vibrational predissociation, radical reactions, and ionic
reactions. Some of the theories applied throughout the text are
product state distribution determinations, state-to-state dynamical
information, and access to the transition stage of the reaction.
The discussions serve as a benchmark of how far the field has come
since the mid 1980's and will be a good update for students and
researchers interested in this area of physical chemistry.
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