An Introduction to Theoretical Chemistry

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The book is split into two distinct parts. Part I provides the foundations of quantum mechanics and molecular spectroscopy as applied to chemistry today. This section can be used either as stand-alone material in a junior level physical chemistry class or to provide the reader with the tools and background needed to cover the second part of the book. Part II starts with a general overview of theoretical chemistry and then gives a very accessible introduction to each of the three main sub-disciplines in the subject.
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"Highly recommended." Choice
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Product Details

  • ISBN-13: 9780521530477
  • Publisher: Cambridge University Press
  • Publication date: 4/1/2003
  • Edition description: New Edition
  • Pages: 476
  • Product dimensions: 7.44 (w) x 9.69 (h) x 0.87 (d)

Meet the Author

Jack Simons is Professor of Theoretical Chemistry at the University of Utah.

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Table of Contents

Introductory remarks
Pt. I Background material 1
1 The basics of quantum mechanics 3
1.1 Why quantum mechanics is necessary for describing molecular properties 3
1.2 The Schrodinger equation and its components 11
1.3 Your first application of quantum mechanics - motion of a particle in one dimension 21
1.4 Free particle motions in more dimensions 36
2 Model problems that form important starting points 46
2.1 Free electron model of polyenes 46
2.2 Bands of orbitals in solids 50
2.3 Densities of states in one, two, and three dimensions 53
2.4 The most elementary model of orbital energy splittings: Huckel or tight-binding theory 56
2.5 Hydrogenic orbitals 64
2.6 Electron tunneling 73
2.7 Angular momentum 80
2.8 Rotations of molecules 94
2.9 Vibrations of molecules 99
3 Characteristics of energy surfaces 104
3.1 Strategies for geometry optimization 104
3.2 Normal modes of vibration 109
4 Some important tools of theory 116
4.1 Perturbation theory and the variational method 116
4.2 Point group symmetry 125
Pt. II Three primary areas of theoretical chemistry 143
5 An overview of theoretical chemistry 145
5.1 Molecular structure - bonding, shapes, electronic structures 145
5.2 Molecular change - reactions, isomerization, interactions 149
5.3 Statistical mechanics: treating large numbers of molecules in close contact 157
5.4 Experimental probes of molecular shapes 160
5.5 Theoretical simulation of structures 173
5.6 Experimental probes of chemical change 175
5.7 Theoretical simulation of chemical change 179
6 Electronic structures 184
6.1 Orbitals 185
6.2 Deficiencies in the single determinant model 200
6.3 Molecules embedded in condensed media 222
6.4 High-end methods for treating electron correlation 223
6.5 Visible and ultraviolet spectroscopy 226
6.6 Photoelectron spectroscopy 245
6.7 Probing continuum orbitals 248
7 Statistical mechanics 256
7.1 Distribution of energy among levels 256
7.2 Partition functions and thermodynamic properties 265
7.3 Equilibrium constants in terms of partition functions 270
7.4 Monte-Carlo evaluation of properties 271
7.5 Molecular dynamics simulations of properties 276
7.6 Time correlation functions 278
7.7 Gas-molecule thermodynamics 284
7.8 Einstein and Debye models of solids 285
7.9 Lattice theories of surfaces and liquids 288
7.10 Virial corrections to ideal-gas behavior 296
8 Chemical dynamics 301
8.1 Transition state theory 301
8.2 Variational transition state theory 305
8.3 Reaction path Hamiltonian theory 306
8.4 Classical dynamics simulation of rates 310
8.5 RRKM theory 312
8.6 Correlation function expressions for rates 315
8.7 Wave packet propagation 318
8.8 Surface hopping dynamics 323
8.9 Spectroscopic methods 325
8.10 Beam methods 327
8.11 Other methods 329
Problems 331
Solutions 361
App.: Character tables 452
Index 459
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