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This book is designed to help the non-specialist user of
spectroscopic measurements and electronic structure computations to
achieve a basic understanding of the underlying concepts of quantum
chemistry.
All chemists and many biochemists, materials scientists, engineers,
and physicists routinely use spectroscopic measurements and
electronic structure computations to assist and guide their work.
This book is designed to help the non-specialist user of these
tools achieve a basic understanding of the underlying concepts of
quantum chemistry. The emphasis is on explaining ideas rather than
on enumeration of facts and/or the presentation of procedural
details. The book can be used to teach introductory quantum
chemistry to second- or third-year undergraduates either as a
stand-alone one-semester course or as part of a physical chemistry
or materials science course. Researchers in related fields can use
the book as a quick introduction or refresher. The foundation is
laid in the first two chapters which deal with molecular symmetry
and the postulates of quantum mechanics, respectively. Symmetry is
woven through the narrative of the next three chapters dealing with
simple models of translational, rotational, and vibrational motion
that underlie molecular spectroscopy and statistical
thermodynamics. The next two chapters deal with the electronic
structure of the hydrogen atom and hydrogen molecule ion,
respectively. Having been armed with a basic knowledge of these
prototypical systems, the reader is ready to learn, in the next
chapter, the fundamental ideas used to deal with the complexities
of many-electron atoms and molecules. These somewhat abstract ideas
are illustrated with the venerable H"uckel model of planar
hydrocarbons in the penultimate chapter. The book concludes with an
explanation of the bare minimum of technical choices that must be
made to do meaningful electronic structure computations using
quantum chemistry software packages. I urge readers who may be
afraid of tackling quantum chemistry to relax. Rumors about its
mathematical content and difficulty are highly exaggerated. Comfort
with introductory calculus helps but an ope
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