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Computational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics

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ISBN-10: 1402074220

ISBN-13: 9781402074226

Edition: 2003

Authors: Errol G. Lewars

List price: $139.00
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Description:

This work provides an overview of computational chemistry, explaining the basic underlying theory at a meaningful level that is not beyond beginners. The large number of references should make this book useful not only to undergraduates but also to graduate students and researchers.
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Book details

List price: $139.00
Copyright year: 2003
Publisher: Springer
Publication date: 3/31/2003
Binding: Paperback
Pages: 484
Size: 6.00" wide x 9.00" long x 0.75" tall
Weight: 1.540
Language: English

Preface
An Outline of What Computational Chemistry is All About
What you can do with computational chemistry
The tools of computational chemistry
Putting it all together
The philosophy of computational chemistry
Summary of chapter 1
References
Easier questions
Harder questions
The Concept of the Potential Energy Surface
Perspective
Stationary points
The Born-Oppenheimer approximation
Geometry optimization
Stationary points and normal-mode vibrations: ZPE
Symmetry
Summary of chapter 2
References
Easier questions
Harder questions
Molecular Mechanics
Perspective
The basic principles of MM
Examples of the use of MM
Geometries calculated by MM
Frequencies calculated by MM
Strengths and weaknesses of MM
Summary of chapter 3
References
Easier questions
Harder questions
Introduction to Quantum Mechanics in Computational Chemistry
Perspective
The development of quantum mechanics (The Schrodinger equation)
The application of the Schrodinger equation to chemistry by Huckel
The Extended Huckel Method
Summary of chapter 4
References
Easier questions
Harder questions
Ab initio calculations
Perspective
The basic principles of the ab initio method
Basis sets
Post-HF calculations: electron correlation
Applications of the ab initio method
Strengths and weaknesses of ab initio calculations
Summary of chapter 5
References
Easier questions
Harder questions
Semiempirical Calculations
Perspective
The basic principles of SCF SE methods
Applications of SE methods
Strengths and weaknesses of SE methods
Summary of chapter 6
References
Easier questions
Harder questions
Density Functional Calculations
Perspective
The basic principles of density functional theory
Applications of density functional theory
Strengths and weaknesses of DFT
Summary of chapter 7
References
Easier questions
Harder questions
Literature, Software, Books and Websites
From the literature
To the literature
Software and hardware
References
Index
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