Modelling Molecular Structures / Edition 2

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Overview

This book guides the reader through the maze of computer modelling with a comprehensive up-to-date treatment of the subjects. Discusses molecular mechanics, empirical, semi-empirical and Ab Initio methods. Numerous work examples and illustrations make this an excellent teaching text. A supplementary disc will be available.
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Editorial Reviews

Booknews
A textbook for a senior undergraduate or beginning graduate course introducing the techniques of modeling molecules using the modern graphical computer software now available. Hinchliffe (chemistry, U. of Manchester) spends little time on chemical reaction theories and assumes some basic knowledge about mechanics, but reviews the prerequisite knowledge in an initial chapter. Because he speaks to budding scientists in any of the fields that model molecules<-- >including biology and all its specialties, chemistry, materials science, and astrophysics<-->he assumes no specialized background in any one. The 1995 first edition was itself a rewrite and expansion of his small published in 1988. Annotation c. Book News, Inc., Portland, OR (booknews.com)
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Product Details

Meet the Author

Alan Hnchliffe
Department of Chemistry, UMIST, Manchester, UK

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Table of Contents

0 Prerequisites 1
1 Molecular Mechanics 9
2 The Hydrogen Molecule-ion and Potential Energy Surfaces 25
3 The Hydrogen Molecule 36
4 The Electron Density 48
5 Self Consistent Fields 56
6 Huckel Theory 67
7 Differential Overlap Models 78
8 Atomic Orbital Choice 97
9 An Ab Initio Package - GAUSSIAN92 111
10 Electron Correlation 134
11 The X[alpha] Model 152
12 Potential Energy Surfaces 167
13 Primary Properties 192
14 Induced Properties 210
15 Half a Dozen Applications 228
References 248
Index 253
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