An Introduction to Theoretical Chemistry

An Introduction to Theoretical Chemistry

by Jack Simons
     
 

ISBN-10: 0521530474

ISBN-13: 9780521530477

Pub. Date: 04/01/2003

Publisher: Cambridge University Press

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…  See more details below

Overview

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.

Product Details

ISBN-13:
9780521530477
Publisher:
Cambridge University Press
Publication date:
04/01/2003
Edition description:
New Edition
Pages:
476
Product dimensions:
7.44(w) x 9.69(h) x 0.87(d)

Table of Contents

Introductory remarks
Acknowledgements
Pt. IBackground material1
1The basics of quantum mechanics3
1.1Why quantum mechanics is necessary for describing molecular properties3
1.2The Schrodinger equation and its components11
1.3Your first application of quantum mechanics - motion of a particle in one dimension21
1.4Free particle motions in more dimensions36
2Model problems that form important starting points46
2.1Free electron model of polyenes46
2.2Bands of orbitals in solids50
2.3Densities of states in one, two, and three dimensions53
2.4The most elementary model of orbital energy splittings: Huckel or tight-binding theory56
2.5Hydrogenic orbitals64
2.6Electron tunneling73
2.7Angular momentum80
2.8Rotations of molecules94
2.9Vibrations of molecules99
3Characteristics of energy surfaces104
3.1Strategies for geometry optimization104
3.2Normal modes of vibration109
4Some important tools of theory116
4.1Perturbation theory and the variational method116
4.2Point group symmetry125
Pt. IIThree primary areas of theoretical chemistry143
5An overview of theoretical chemistry145
5.1Molecular structure - bonding, shapes, electronic structures145
5.2Molecular change - reactions, isomerization, interactions149
5.3Statistical mechanics: treating large numbers of molecules in close contact157
5.4Experimental probes of molecular shapes160
5.5Theoretical simulation of structures173
5.6Experimental probes of chemical change175
5.7Theoretical simulation of chemical change179
6Electronic structures184
6.1Orbitals185
6.2Deficiencies in the single determinant model200
6.3Molecules embedded in condensed media222
6.4High-end methods for treating electron correlation223
6.5Visible and ultraviolet spectroscopy226
6.6Photoelectron spectroscopy245
6.7Probing continuum orbitals248
7Statistical mechanics256
7.1Distribution of energy among levels256
7.2Partition functions and thermodynamic properties265
7.3Equilibrium constants in terms of partition functions270
7.4Monte-Carlo evaluation of properties271
7.5Molecular dynamics simulations of properties276
7.6Time correlation functions278
7.7Gas-molecule thermodynamics284
7.8Einstein and Debye models of solids285
7.9Lattice theories of surfaces and liquids288
7.10Virial corrections to ideal-gas behavior296
8Chemical dynamics301
8.1Transition state theory301
8.2Variational transition state theory305
8.3Reaction path Hamiltonian theory306
8.4Classical dynamics simulation of rates310
8.5RRKM theory312
8.6Correlation function expressions for rates315
8.7Wave packet propagation318
8.8Surface hopping dynamics323
8.9Spectroscopic methods325
8.10Beam methods327
8.11Other methods329
Problems331
Solutions361
App.: Character tables452
Index459

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