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Edition: 02

Copyright: 2002

Publisher: John Wiley & Sons, Inc.

Published: 2002

International: No

Copyright: 2002

Publisher: John Wiley & Sons, Inc.

Published: 2002

International: No

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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.

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

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

Publisher Info

Publisher: John Wiley & Sons, Inc.

Published: 2002

International: No

Published: 2002

International: No

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.

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