Computational Chemistry Using the PC / Edition 2

Hardcover (Print)
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Overview

The bestselling computational chemistry text, newly updated and expanded

Because of advances in technology, PC users can now model chemical phenomena which only a few years earlier required a supercomputer. With processing capabilities moving forward so rapidly, a current introduction to computational chemistry should utilize today's generally available machines.

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 toward an advanced undergraduate or introductory graduate course, this Third Edition contains revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital calculations. Features of the text include:

  • A mathematical introduction emphasizing matrix algebra
  • Practice problems, lab exercises, and small research projects suitable for a one-semester course
  • Instruction on conducting research-level calculations using readily available software
  • Learning tools available on an accompanying Web site
  • Extensive bibliography with references ranging from the historically significant to contemporary research

With significant changes made to adjust for improved technology and increased computer literacy of today's student, 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.

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.

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Editorial Reviews

Booknews
A textbook for upperclass undergraduates and beginning graduate students, but also suitable for self-study by professionals. Introduces computational chemistry, molecular orbital calculations, and molecular mechanics using a personal microcomputer. Assumes a knowledge of BASIC and mathematics up to calculus. Includes a disk containing the first seven chapters. Annotation c. Book News, Inc., Portland, OR (booknews.com)
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Product Details

  • ISBN-13: 9780471185994
  • Publisher: Wiley, John & Sons, Incorporated
  • Publication date: 12/28/1994
  • Edition description: Older Edition
  • Edition number: 2
  • Pages: 240
  • Product dimensions: 6.30 (w) x 9.45 (h) x 0.79 (d)

Table of Contents

Preface to the Third Edition
Preface to the Second Edition
Preface to the First Edition
Ch. 1 Iterative Methods 1
Ch. 2 Applications of Matrix Algebra 31
Ch. 3 Curve Fitting 59
Ch. 4 Molecular Mechanics: Basic Theory 93
Ch. 5 Molecular Mechanics II: Applications 131
Ch. 6 Huckel Molecular Orbital Theory I: Eigenvalues 169
Ch. 7 Huckel Molecular Orbital Theory II: Eigenvectors 201
Ch. 8 Self-Consistent Fields 231
Ch. 9 Semiempirical Calculations on Larger Molecules 263
Ch. 10 Ab Initio Molecular Orbital Calculations 299
Bibliography 333
App. A: Software Sources 339
Index 343
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