Computational Chemistry Using the PC

by Rogers, Donald W.

• ISBN13: 9780471428008
• ISBN10: 0471428000
• Edition: 3rd
• Format: Hardcover
• Copyright: 2003-10-03
• Publisher: Wiley-Interscience

Summary

This book focuses on the theory and applications of molecular modeling. A mathematical introduction, practice problems in every chapter, laboratory exercises, and small research projects provide the student with the tools needed to succeed in computational chemistry.

Author Biography

DONALD W. ROGERS, PhD, is Professor Emeritus at Long Island University. For forty years, Professor Rogers has taught academic courses in physical chemistry, thermodynamics, general chemistry, computational chemistry, and microcomputer interfacing. He publishes regularly in the Journal of Physical Chemistry and elsewhere, and his work has been supported for the last decade by the National Science Foundation through the National Center for Supercomputing Applications.

Table of Contents

Preface to the Third Edition.

Preface to the Second Edition.

Preface to the First Edition.

Chapter 1. Iterative Methods.

Chapter 2. Applications of Matrix Algebra.

Chapter 3. Curve Fitting.

Chapter 4. Molecular Mechanics: Basic Theory.

Chapter 5. Molecular Mechanics II: Applications.

Chapter 6. Huckel Molecular Orbital Theory I: Eigenvalues.

Chapter 7. Huckel Molecular Orbital Theory II: Eigenvectors.

Chapter 8. Self-Consistent Fields.

Chapter 9. Semiempirical Calculations on Larger Molecules.

Chapter 10. Ab Initio Molecular Orbital Calculations.

Bibliography.

Appendix A: Software Sources.

Index.