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.
Rezensionen / Stimmen
".includes a wealth of computer projects, exercises.and problems to challenge any group of sharp, industrious students." (Computing Reviews.com, December 30, 2004)"If one is looking for a text that introduces students to the use of computers to solve chemical problems with the intent of moving those students on to the study of molecular structure, then this is a fantastic textbook." (Journal of Chemical Education, October 2004)"The book is a worthwhile addition for any library and will be of use for several years to come." (Journal of Metals Online, September 1, 2004)".this text is a real gem.should be considered by anyone contemplating developing course material in the area of computational chemistry." (Journal of Medicinal Chemistry, May 20, 2004)".superbly organized, and the information is clearly presented, in a great deal of detail.very highly recommended." (Polymer News) ".superbly organized, and the information is clearly presented, in a great deal of detail.very highly recommended." (Polymer News)
Produkt-Info
Auflage
Sprache
Verlagsort
Verlagsgruppe
Zielgruppe
Editions-Typ
Produkt-Hinweis
Fadenheftung
Gewebe-Einband
Maße
Höhe: 235 mm
Breite: 157 mm
Dicke: 24 mm
Gewicht
ISBN-13
978-0-471-42800-8 (9780471428008)
Schweitzer Klassifikation
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.
