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Molecular Physics and Quantum Chemistry Handbook (Hardcover)
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Molecular Physics and Quantum Chemistry Handbook (Hardcover)
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This book aims to report recent advances and applications in the
field of the molecular physics and quantum chemistry. The molecular
physics and quantum chemistry study how to predict and clarify the
structure, the properties and the dynamics of atoms and molecules.
Selections of theoretical and experimental techniques are included
beside their application to systems at different level of
complexity and nature. The fundamental equation in the quantum
chemistry is the Schroedinger equation that is unbearable to be
solved exactly for real systems. For this reason, the development
of proper models for the description of the effects of electron
correlation is key component of the theory. The methods in the
quantum chemistry can be divided into those that aim at solving the
Schroedinger equation by assuming a certain mathematical form for a
wave function (i.e. Hartree-Fock methods) and those that do not
engage a wave function explicitly (i.e. DFT, Density Functional
Theory). These methods and their applications in different fields
are discussed in the first section of the book with a broader
discussion given to DFT methods - the most prominent approaches of
the modern quantum chemistry. The second part of the book looks at
experimental aspects of the molecular physics including various
types of spectroscopy. This latter studies the interaction between
electromagnetic radiation in all its forms and matter. The
interaction can induce electronic excitations, molecular vibrations
or nuclear spin orientations. The calculations of the spectrum of
the molecules by theoretical methods are also discussed. The
remaining content of this book focuses on methods that follow the
laws of classical mechanics as the Molecular Dynamics (MD) method
and Monte Carlo (MC) simulations. The MD method is a numerical
technique of statistical mechanics for integration of the equations
of motion for a many-particles system. On the other hand, the
objective of a Monte Carlo simulation is to generate an ensemble of
representative configurations under specific thermodynamics
conditions for a complex macromolecular system applying random
perturbations to the system. Both of the methods produce
trajectories which can be used to evaluate various structural,
transport, and thermodynamic properties of the system. The
exposition in the book is made from first principles to classical
methods to support a better understanding of the potentialities,
restrictions and applications of the methods used in molecular
physics and quantum chemistry. Crossing the boundaries between
several computational and experimental techniques, this book aims
to be of interest to a broad auditory, including experimental and
theoretical physicists, chemists and biologist.
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