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Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics

Author: Errol Lewars
Publisher: Dordrecht [Netherlands] ; London ; New York : Springer, ©2011.
Edition/Format:   Print book : Document   Computer File : English : 2nd edView all editions and formats
Summary:
The second edition of this popular textbook has been revised to improve explanations and to add topics which were not featured in the first edition. It also contains extended, updated examples and references. The questions (the hallmark of a genuine textbook) at the end of each chapter fall into two classes: to test and reinforce the reader's understanding, and to encourage deeper thought. As in the first edition,
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Genre/Form: Problems and exercises
Electronic books
Problems, exercises, etc
Material Type: Document, Internet resource
Document Type: Book, Computer File, Internet Resource
All Authors / Contributors: Errol Lewars
ISBN: 9789048138609 9048138604 9789048138616 9048138612
OCLC Number: 502425604
Language Note: English.
Description: xvi, 664 pages : illustrations (some color) ; 24 cm
Contents: An outline of what computational chemistry is all about --
The concept of the potential energy surface --
Molecular mechanics --
Introduction to quantum mechanics in computational chemistry --
Ab initio calculations --
Semiempirical calculations --
Density functional calculations --
Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals --
Selected literature highlights, books, websites, software and hardware.
Responsibility: Errol G. Lewars.

Abstract:

This is the first textbook on Computational Chemistry to genuinely cover the basics. This corrected second edition contains new material which includes solvent effects, the treatment of singlet  Read more...

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From the reviews of the second edition:"The purpose of this volume ... is to teach the basic concepts and methods of computational chemistry. ... Lewars ... has provided programs and sufficient Read more...

 
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