(Ebook) Computational Chemistry Using the PC, Third Edition by Donald W. Rogers(auth.) ISBN 9780471428008, 9780471474906, 0471428000, 0471474908

(Ebook) Computational Chemistry Using the PC, Third Edition by Donald W. Rogers(auth.) ISBN 9780471428008, 9780471474906, 0471428000, 0471474908

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.Content:
Chapter 1 Iterative Methods (pages 1–30):
Chapter 2 Applications of Matrix Algebra (pages 31–58):
Chapter 3 Curve Fitting (pages 59–91):
Chapter 4 Molecular Mechanics: Basic Theory (pages 93–130):
Chapter 5 Molecular Mechanics II: Applications (pages 131–168):
Chapter 6 Huckel Molecular Orbital Theory I: Eigenvalues (pages 169–200):
Chapter 7 Huckel Molecular Orbital Theory II: Eigenvectors (pages 201–230):
Chapter 8 Self?Consistent Fields (pages 231–261):
Chapter 9 Semiempirical Calculations on Larger Molecules (pages 263–297):
Chapter 10 Ab Initio Molecular Orbital Calculations (pages 299–332):