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Essentials of Computational Chemistry : Theories and Models

Essentials of Computational Chemistry : Theories and Models - 02 edition

ISBN13: 978-0471485520

Cover of Essentials of Computational Chemistry : Theories and Models 02 (ISBN 978-0471485520)
ISBN13: 978-0471485520
ISBN10: 0471485527
Cover type:
Edition/Copyright: 02
Publisher: John Wiley & Sons, Inc.
Published: 2002
International: No

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Essentials of Computational Chemistry : Theories and Models - 02 edition

ISBN13: 978-0471485520

Christopher Cramer

ISBN13: 978-0471485520
ISBN10: 0471485527
Cover type:
Edition/Copyright: 02
Publisher: John Wiley & Sons, Inc.

Published: 2002
International: No
Summary

Essentials of Computational Chemistry, Theories and Models provides an accessible introduction to this fast developing subject. Carefully developed to encourage student understanding, the book begins with a presentation of classical models, gradually moving on to increasingly more complex quantum mechanical and dynamical theories. While recognising that some prerequisite mathematics is needed, the book carefully guides the reader through the key equations, placing each in context, and provides essential background information, together with numerous examples and applications.
Opening with a general introduction to the subject, early emphasis is placed on single-molecule (gas-phase) calculation, followed by a discussion of extensions to condensed-phase media. Primarily focusing on the calculation of equilibrium properties, excited states and reaction dynamics are covered as advanced subjects towards the end of the book.

  • An accessible introduction, emphasising basic concepts and applications and including both quantum mechanical and classical mechanical models.
  • Coverage and examples from inorganic, organic and biological chemistry
  • Numerous examples and applications with selected case studies designed as a basis for classroom discussion

An invaluable asset to all students taking a first course in computational chemistry, molecular modelling, computational quantum chemistry or electronic structure theory. This book will also be of interest to postgraduates, researchers and professionals needing an up-to-date, accessible introduction to this subject.

Table of Contents

What are Theory, Computation and Modeling?
Molecular Mechanics
Simulations of Molecular Ensembles
Foundations of Molecular Orbital Theory
Semiempirical Implementations of Molecular Orbital Theory
Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory
Including Electron Correlation in Molecular Orbital Theory
Density Functional Theory
Charge Distribution and Spectroscopic Properties
Thermodynamic Properties
Implicit Models for Condensed Phases
Explicit Models for Condensed Phases
Hybrid Quantal/Classical Models
Excited Electronic States
Adiabatic Reaction Dynamics
Appendix A Acronym Glossary
Appendix B Symmetry and Group Theory
Appendix C Spin Algebra
Appendix D Orbital Localization

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