Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol Lewars.
2003
QD455.3.C64 L49 2003eb
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Details
Title
Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol Lewars.
Author
Lewars, Errol.
ISBN
0306483912 (electronic bk.)
9780306483912 (electronic bk.)
9783319309163 (electronic bk.)
3319309161 (electronic bk.)
1402074220
9781402074226
1402072856 (acid-free paper)
9781402072857 (acid-free paper)
9780306483912 (electronic bk.)
9783319309163 (electronic bk.)
3319309161 (electronic bk.)
1402074220
9781402074226
1402072856 (acid-free paper)
9781402072857 (acid-free paper)
Imprint
Boston : Kluwer Academic, ©2003.
Language
English
Description
1 online resource (x, 471 pages) : illustrations (some color)
Call Number
QD455.3.C64 L49 2003eb
Dewey Decimal Classification
541/.01/13
Summary
Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Bibliography, etc. Note
Includes bibliographical references and index.
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Access limited to authorized users.
Digital File Characteristics
text file
Source of Description
Description based on print version record.
Available in Other Form
Computational chemistry.
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Table of Contents
1: An outline of what computational chemistry is all about
2: The concept of the potential energy surface
3: Molecular mechanics
4: Introduction to quantum mechanics in computational chemistry
5: Ab initio calculations
6: Semiempirical calculations
7: Density functional calculations
8: Literature, software, books and websites
References
Index.
2: The concept of the potential energy surface
3: Molecular mechanics
4: Introduction to quantum mechanics in computational chemistry
5: Ab initio calculations
6: Semiempirical calculations
7: Density functional calculations
8: Literature, software, books and websites
References
Index.