Essentials of Computational Chemistry

by Christopher J. Cramer (Univ. of Minnesota)

• ISBN13: 9780471485520
• ISBN10: 0471485527
• Format: Paperback
• Copyright: 2002-01-01
• Publisher: WILEY

Summary

Throughout chemistry, computational techniques are becoming increasingly important. Problem solving and modelling is quickly achievable but as the power of computers increases so does the complexity of the tasks and the speed at which they are solved. A basic understanding of the theory and concepts underpinning computational chemistry is therefore essential to all chemical science students, and Essentials of Computational Chemistry: Theory and Models delivers a thorough insight in a readable and approachable manner. Accessible as a text to advanced undergraduate students as well as graduate students Emphasises the basic concepts and applications rather than theory and mathematics Firmly places the subject in context, including many examples and applications Includes coverage and examples from inorganic, organic and biological chemistry and covers quantum mechanical and classical mechanical models Includes case histories that serve as an ideal basis for classroom discussion Delivers information in a readable and approachable manner

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