Computational Chemistry Using the PC / Edition 2

Hardcover (Print)
Not Available on


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.

Read More Show Less

Editorial Reviews

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 (
Read More Show Less

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
Read More Show Less

Customer Reviews

Be the first to write a review
( 0 )
Rating Distribution

5 Star


4 Star


3 Star


2 Star


1 Star


Your Rating:

Your Name: Create a Pen Name or

Barnes & Review Rules

Our reader reviews allow you to share your comments on titles you liked, or didn't, with others. By submitting an online review, you are representing to Barnes & that all information contained in your review is original and accurate in all respects, and that the submission of such content by you and the posting of such content by Barnes & does not and will not violate the rights of any third party. Please follow the rules below to help ensure that your review can be posted.

Reviews by Our Customers Under the Age of 13

We highly value and respect everyone's opinion concerning the titles we offer. However, we cannot allow persons under the age of 13 to have accounts at or to post customer reviews. Please see our Terms of Use for more details.

What to exclude from your review:

Please do not write about reviews, commentary, or information posted on the product page. If you see any errors in the information on the product page, please send us an email.

Reviews should not contain any of the following:

  • - HTML tags, profanity, obscenities, vulgarities, or comments that defame anyone
  • - Time-sensitive information such as tour dates, signings, lectures, etc.
  • - Single-word reviews. Other people will read your review to discover why you liked or didn't like the title. Be descriptive.
  • - Comments focusing on the author or that may ruin the ending for others
  • - Phone numbers, addresses, URLs
  • - Pricing and availability information or alternative ordering information
  • - Advertisements or commercial solicitation


  • - By submitting a review, you grant to Barnes & and its sublicensees the royalty-free, perpetual, irrevocable right and license to use the review in accordance with the Barnes & Terms of Use.
  • - Barnes & reserves the right not to post any review -- particularly those that do not follow the terms and conditions of these Rules. Barnes & also reserves the right to remove any review at any time without notice.
  • - See Terms of Use for other conditions and disclaimers.
Search for Products You'd Like to Recommend

Recommend other products that relate to your review. Just search for them below and share!

Create a Pen Name

Your Pen Name is your unique identity on It will appear on the reviews you write and other website activities. Your Pen Name cannot be edited, changed or deleted once submitted.

Your Pen Name can be any combination of alphanumeric characters (plus - and _), and must be at least two characters long.

Continue Anonymously

    If you find inappropriate content, please report it to Barnes & Noble
    Why is this product inappropriate?
    Comments (optional)