Ebook: Basic Principles and Techniques of Molecular Quantum Mechanics

New textbooks at all levels of chemistry appear with great regularity. Some fields like basic biochemistry, organic reaction mechanisms, and chemical thermody­ namics are well represented by many excellent texts, and new or revised editions are published sufficiently often to keep up with progress in research. However, some areas of chemistry, especially many of those taught at the graduate level, suffer from a real lack of up-to-date textbooks. The most serious needs occur in fields that are rapidly changing. Textbooks in these subjects usually have to be written by scientists actually involved in the research which is advancing the field. It is not often easy to persuade such individuals to set time aside to help spread the knowledge they have accumulated. Our goal, in this series, is to pinpoint areas of chemistry where recent progress has outpaced what is covered in any available textbooks, and then seek out and persuade experts in these fields to produce relatively concise but instructive introductions to their fields. These should serve the needs of one semester or one quarter graduate courses in chemistry and biochemistry. In some cases, the availability of texts in active research areas should help stimulate the creation of new courses. New York, New York CHARLES R. CANTOR Preface This book is not a traditional quantum chemistry textbook. Instead, it represents a concept that has evolved from teaching graduate courses in quantum chemistry over a number of years, and encountering students with diverse backgrounds.

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The primary purpose of the book is to provide a detailed understanding of the principles and techniques of molecular quantum mechanics. It is intended as both a classroom and reference textbook for graduate students, advanced undergraduate students, and researchers with diverse backgrounds. It provides sufficient material to allow the student to proceed from a study of basic principles to understanding contemporary research in molecular quantum mechanics. Many features of this book differentiate it from other available books. First, rigor and depth of understanding were not sacrificed simply for the purpose of brevity. Since the text also serves as a reference book, an extensive bibliography to literature articles and other sources is also included. The book presents a comprehensive set of topics, many of which are omitted in comparable textbooks.

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The primary purpose of the book is to provide a detailed understanding of the principles and techniques of molecular quantum mechanics. It is intended as both a classroom and reference textbook for graduate students, advanced undergraduate students, and researchers with diverse backgrounds. It provides sufficient material to allow the student to proceed from a study of basic principles to understanding contemporary research in molecular quantum mechanics. Many features of this book differentiate it from other available books. First, rigor and depth of understanding were not sacrificed simply for the purpose of brevity. Since the text also serves as a reference book, an extensive bibliography to literature articles and other sources is also included. The book presents a comprehensive set of topics, many of which are omitted in comparable textbooks.
Content:
Front Matter....Pages i-xiv
Experimental Basis of Quantum Theory....Pages 1-30
Vector Spaces and Linear Transformations....Pages 31-101
Matrix Theory....Pages 102-174
Postulates of Quantum Mechanics and Initial Considerations....Pages 175-218
One-Dimensional Model Problems....Pages 219-270
Angular Momentum....Pages 271-292
The Hydrogen Atom, Rigid Rotor, and the H 2 + Molecule....Pages 293-326
The Molecular Hamiltonian....Pages 327-351
Approximation Methods for Stationary States....Pages 352-396
General Considerations for Many Electron Systems....Pages 397-480
Computational Techniques for Many-Electron Systems Using Single Configuration Wavefunctions....Pages 481-575
Beyond Hartree-Fock Theory....Pages 576-656
Back Matter....Pages 657-686

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The primary purpose of the book is to provide a detailed understanding of the principles and techniques of molecular quantum mechanics. It is intended as both a classroom and reference textbook for graduate students, advanced undergraduate students, and researchers with diverse backgrounds. It provides sufficient material to allow the student to proceed from a study of basic principles to understanding contemporary research in molecular quantum mechanics. Many features of this book differentiate it from other available books. First, rigor and depth of understanding were not sacrificed simply for the purpose of brevity. Since the text also serves as a reference book, an extensive bibliography to literature articles and other sources is also included. The book presents a comprehensive set of topics, many of which are omitted in comparable textbooks.
Content:
Front Matter....Pages i-xiv
Experimental Basis of Quantum Theory....Pages 1-30
Vector Spaces and Linear Transformations....Pages 31-101
Matrix Theory....Pages 102-174
Postulates of Quantum Mechanics and Initial Considerations....Pages 175-218
One-Dimensional Model Problems....Pages 219-270
Angular Momentum....Pages 271-292
The Hydrogen Atom, Rigid Rotor, and the H 2 + Molecule....Pages 293-326
The Molecular Hamiltonian....Pages 327-351
Approximation Methods for Stationary States....Pages 352-396
General Considerations for Many Electron Systems....Pages 397-480
Computational Techniques for Many-Electron Systems Using Single Configuration Wavefunctions....Pages 481-575
Beyond Hartree-Fock Theory....Pages 576-656
Back Matter....Pages 657-686
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