Essentials of Computational Chemistry: Theories and Models / Edition 2

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Invaluable to all students taking a first course in computational chemistry, molecular modelling, computational quantum chemistry or electronic structure theory. This book will also be of interest to postgraduates, researchers and professionals needing an up-to-date, accessible introduction to this subject.
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Product Details

  • ISBN-13: 9780470091821
  • Publisher: Wiley
  • Publication date: 10/28/2004
  • Edition description: New Edition
  • Edition number: 2
  • Pages: 618
  • Sales rank: 1,190,911
  • Product dimensions: 6.60 (w) x 9.63 (h) x 1.43 (d)

Meet the Author

Professor Christopher Cramer, Professor of Computational Chemistry Department of Chemistry, University of Minnesota,Minneapolis, USA
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Table of Contents

1 What are theory, computation, and modeling? 1
2 Molecular mechanics 17
3 Simulations of molecular ensembles 69
4 Foundations of molecular orbital theory 105
5 Semiempirical implementations of molecular orbital theory 131
6 Ab Initio implementations of Hartree-Fock molecular orbital theory 165
7 Including electron correlation in molecular orbital theory 203
8 Density functional theory 249
9 Charge distribution and spectroscopic properties 305
10 Thermodynamic properties 355
11 Implicit models for condensed phases 385
12 Explicit models for condensed phases 429
13 Hybrid quantal/classical models 457
14 Excited electronic states 487
15 Adiabatic reaction dynamics 519
App. A Acronym glossary 549
App. B Symmetry and group theory 557
App. C Spin algebra 565
App. D Orbital localization 575
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