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Fundamentals of quantum chemistry - Michael R Mueller

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Fundamentals of quantum chemistry - molecular spectroscopy and modern electronic structure computations
Michael R Mueller
UK Publication Date

As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck's agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today's chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.

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`The textbook provides an excellent approach to
teaching students about quantum mechanics with a chemical emphasis.
Both the concepts and mathematics of elementary quantum mechanics are
presented at an appropriate level for upper division undergraduates
and first year graduate students. The combination of this introductory
material with an in depth discussion of spectroscopy and electronic
structure methods is particularly appropriate for chemistry majors and
chemistry graduate students, for whom the application of such material
is likely to be important in a future career in chemistry. The text is
clear and well written, and the problems and examples are instructive
and succeed in bringing in chemical systems right from the

R. Friesner, Professor of Chemistry

`Several unique features set this textbook apart from its
congeners. The text is very comprehensive, covering subjects that
range from elements of molecular spectroscopy to modern electronic
structure calculations, yet concise enough to be suitable for a
one-semester series of lectures. The material is presented in a
modular fashion, facilitating both instruction and learning.
Emphasizing the connections between basic theory and practical
applications, this book is equally appropriate for introductory and
terminal undergraduate courses. I strongly recommend it.'

J. Cioslowski, Professor of Chemistry

`I would recommend this book as a good companion for most basic
undergraduate courses in both quantum chemistry and molecular

Chemistry in Britain, September 2001

` Quantum Chemistry with Molecular Spectroscopy and
Structure Computations is an excellent
introduction to the discipline for advanced undergraduate students.
True to its title, it emphasizes computational methods early in the
text, with variation and perturbation methods being introduced in
Chapter 4. The text is very clear and readable, but the book is
complete enough to serve as a good reference. The end-of-chapter
problems are challenging without being impossible, and are excellent
for the undergraduate student audience. Difficult subjects, such as
group theory, appropriate for a graduate course are omitted
altogether. This is an excellent text for a senior-level course in
quantum chemistry.'

Daniel Jelski, Professor of Chemistry, Rose-Hulman Institute of

Keyword Index
Quantum chemistry.
Country of Publication
New York (State)
Number of Pages

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