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Computational chemestry - Young D.C.

Computational chemestry

Author: Young D.C.
Publishers: New York
Year of publication: 2001
Number of pages: 434
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Download: computationalchemistry2001.pdf

Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems.
David C. Young Copyright 2001 John Wiley & Sons, Inc. ISBNs: 0-471-33368-9 (Hardback); 0-471-22065-5 (Electronic)
COMPUTATIONAL CHEMISTRY
COMPUTATIONAL CHEMISTRY
A Practical Guide for Applying Techniques to Real-World Problems
David C. Young
Cytoclonal Pharmaceutics Inc.
A JOHN WILEY & SONS, INC., PUBLICATION
New York Chichester Weinheim Brisbane Singapore
Toronto
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Copyright 2001 by John Wiley & Sons, Inc. All rights reserved.
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ISBN 0-471-22065-5
This title is also available in print as ISBN 0-471-33368-9.
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To Natalie, Gregory, Ariel, and little Isaac
CONTENTS
PREFACE xvii
ACKNOWLEDGMENTS xxi
SYMBOLS USED IN THIS BOOK xxiii
1. Introduction 1
1.1 Models, Approximations, and Reality 1
1.2 How Computational Chemistry Is Used 3 Bibliography 4
Part I. BASIC TOPICS 5
2. Fundamental Principles 7
2.1 Energy 7
2.2 Electrostatics 8
2.3 Atomic Units 9
2.4 Thermodynamics 9
2.5 Quantum Mechanics
2.6 Statistical Mechanics
Bibliography 16
3. Ab initio Methods 19
3.1 Hartree-Fock Approximation 19
3.2 Correlation 21
3.3 Moller-Plesset Perturbation Theory 22
3.4 Configuration Interaction 23
3.5 Multi-configurational Self-consistent Field 24
3.6 Multi-reference Configuration Interaction 25
3.7 Coupled Cluster 25
3.8 Quantum Monte Carlo Methods 26
3.9 Natural Orbitals 27
3.10 Conclusions 27 Bibliography 28
4. Semiempirical Methods 32
4.1 HGckel 33
4.2 Extended HUckel 33
4.3 PPP 33
4.4 CNDO 34
4.5 MINDO 34
4.6 MNDO 34
4.7 INDO 35
4.8 ZINDO 35
4.9 SINDO1 35
4.10 PRDDO 36
4.11 AM1 36
4.12 PM3 37
4.13 PM3/TM 37
4.14 Fenske-Hall Method 37
4.15 TNDO 37
4.16 SAM1 38
4.17 Gaussian Theory 38
4.18 Recommendations 39
Bibliography 39
5. Density Functional Theory 42
5.1 Basic Theory 42
5.2 Linear Scaling Techniques 43
5.3 Practical Considerations 45
5.4 Recommendations 46 Bibliography 46
6. Molecular Mechanics 49
6.1 Basic Theory 49
6.2 Existing Force Fields 53
6.3 Practical Considerations 56
6.4 Recommendations 57 Bibliography 58
7. Molecular Dynamics and Monte Carlo Simulations 60
7.1 Molecular Dynamics 60
7.2 Monte Carlo Simulations 62
7.3 Simulation of Molecules 63
7.4 Simulation of Liquids 64
7.5 Practical Considerations 64
Bibliography 65
8. Predicting Molecular Geometry 67
8.1 Specifying Molecular Geometry 67
8.2 Building the Geometry 67
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