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Molecular Physical Chemistry - A Computer-based Approach using Mathematica (R) and Gaussian (Paperback, Softcover reprint of the original 1st ed. 2017)
Loot Price: R2,435
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Molecular Physical Chemistry - A Computer-based Approach using Mathematica (R) and Gaussian (Paperback, Softcover reprint of the original 1st ed. 2017)
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This is the physical chemistry textbook for students with an
affinity for computers! It offers basic and advanced knowledge for
students in the second year of chemistry masters studies and
beyond. In seven chapters, the book presents thermodynamics,
chemical kinetics, quantum mechanics and molecular structure
(including an introduction to quantum chemical calculations),
molecular symmetry and crystals. The application of
physical-chemical knowledge and problem solving is demonstrated in
a chapter on water, treating both the water molecule as well as
water in condensed phases. Instead of a traditional textbook
top-down approach, this book presents the subjects on the basis of
examples, exploring and running computer programs (Mathematica
(R)), discussing the results of molecular orbital calculations
(performed using Gaussian) on small molecules and turning to
suitable reference works to obtain thermodynamic data. Selected
Mathematica (R) codes are explained at the end of each chapter and
cross-referenced with the text, enabling students to plot
functions, solve equations, fit data, normalize probability
functions, manipulate matrices and test physical models. In
addition, the book presents clear and step-by-step explanations and
provides detailed and complete answers to all exercises. In this
way, it creates an active learning environment that can prepare
students for pursuing their own research projects further down the
road. Students who are not yet familiar with Mathematica (R) or
Gaussian will find a valuable introduction to computer-based
problem solving in the molecular sciences. Other computer
applications can alternatively be used. For every chapter learning
goals are clearly listed in the beginning, so that readers can
easily spot the highlights, and a glossary in the end of the
chapter offers a quick look-up of important terms.
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