Description
Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource. 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. 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.
