Modelling Molecular Structures

Name: Modelling Molecular Structures
Availability: OutOfStock
ISBN: 9780471959212

ISBN-10: 0471959219

ISBN-13: 9780471959212

Edition: 1996

Authors: Alan Hinchliffe

List price: $99.00

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Description:

This title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and interested in, the field of molecular modelling.

Book details

List price: $99.00
Copyright year: 1996
Publisher: John Wiley & Sons, Incorporated
Binding: Hardcover
Pages: 272
Size: 7.75" wide x 10.00" long x 1.00" tall
Weight: 1.628
Language: English

Series Preface	p. xi
Preface to the First Edition	p. xiii
Preface to the Second Edition	p. xvii
Prerequisites	p. 1
What is a Chapter 0?	p. 3
Branches of Mechanics	p. 4
Vectors, Vector Fields and Vector Calculus	p. 4
Vector Calculus	p. 7
Newton's Laws of Motion	p. 11
Basic Electrostatics	p. 13
The Schrodinger Equation	p. 16
Systems of Units	p. 20
Molecular Mechanics	p. 24
Vibrational Motion	p. 24
Normal Modes of Vibration	p. 28
The Quantum-Mechanical Treatment	p. 29
The Taylor Expansion	p. 35
The Morse Potential	p. 36
More Advanced Empirical Potentials	p. 37
Molecular Mechanics	p. 38
Professional Molecular Mechanics Force Fields	p. 44
A Sample MM Calculation: Aspirin	p. 46
The Graphical User Interface	p. 48
General Features of Potential Energy Surfaces	p. 51
Other Properties	p. 56
Protein Docking	p. 56
Unanswered Questions	p. 57
Dynamics	p. 58
Equipartition of Energy	p. 59
Ensembles	p. 60
The Boltzmann Distribution	p. 60
Molecular Dynamics	p. 62
Collection of Statistics	p. 64
Simulation of Systems	p. 64
The Monte Carlo Method	p. 69
The Hydrogen Molecule Ion	p. 72
The Born--Oppenheimer Approximation	p. 73
The LCAO Model	p. 76
Integral Evaluation	p. 77
Improving the Atomic Orbital	p. 80
More Advanced Calculations	p. 81
Visualization	p. 82
The Hydrogen Molecule	p. 85
The Non-Interacting Electron Model	p. 87
The Valence Bond Model	p. 88
Indistinguishability	p. 89
Electron Spin	p. 91
The Pauli Principle	p. 91
The Dihydrogen Molecule	p. 92
Configuration Interaction	p. 94
The LCAO--Molecular Orbital Model	p. 95
Comparison of Simple VB and LCAO Treatments	p. 97
Slater Determinants	p. 97
The Electron Density	p. 99
The General LCAO Case	p. 102
Population Analysis	p. 103
Density Functions	p. 106
The Hartree-Fock Model	p. 109
The LCAO Procedure	p. 113
The Electronic Energy	p. 117
The Koopmans Theorem	p. 117
Open-Shell Systems	p. 118
Unrestricted Hartree--Fock Theory	p. 120
The J and K Operators	p. 121
The Huckel Model	p. 122
Examples	p. 124
Bond Lengths and the Huckel model	p. 126
Molecular Mechanics of [pi]-Electron Systems	p. 127
Alternant Hydrocarbons	p. 127
Treatment of Heteroatoms	p. 128
Extended Huckel Theory	p. 129
The Nightmare of the Inner Shells	p. 133
But What is the Huckel Hamiltonian?	p. 134
Neglect of Differential Overlap Models	p. 135
The [pi]-electron Zero Differential Overlap Models	p. 136
The Identity of the Basis Functions	p. 143
The 'All Valence Electron' NDO models	p. 144
Basis Sets	p. 154
Hydrogenic Orbitals	p. 155
Slater's Rules	p. 157
Clementi and Raimondi	p. 158
Gaussian Orbitals	p. 161
The STO/nG Philosophy	p. 164
The STO/4--31G Story	p. 167
Extended Basis Sets	p. 168
Diffuse and Polarization Functions	p. 170
Effective Core Potentials	p. 171
Ab Initio Packages	p. 173
Level of Theory	p. 174
Geometry Input	p. 174
An Ab Initio HF--LCAO Calculation	p. 178
Visualization	p. 184
Electron Correlation	p. 186
Configuration Interaction	p. 189
Perturbation Theory	p. 197
Moller-Plesset Perturbation Theory	p. 199
The Dineon Pair Potential	p. 201
Multiconfiguration SCF	p. 203
Quadratic Configuration Interaction	p. 206
Resource Consumption	p. 208
Slater's X[alpha] Model	p. 209
The Exchange Potential	p. 211
The Drude Model	p. 211
Pauli's Model	p. 212
The Thomas--Fermi Model	p. 213
The Atomic X[alpha] Model	p. 214
Slater's Multiple Scattering X[alpha] Method for Molecules	p. 215
Density Functional Theory	p. 218
The Hohenberg--Kohn Theorem	p. 221
The Kohn--Sham Equations	p. 224
The Local Density Approximation	p. 225
Beyond the Local Density Approximation	p. 225
The Becke Exchange correction	p. 225
The Lee--Yang--Parr Correlation Potential	p. 226
Quadrature	p. 226
A Typical Implementation	p. 227
Potential Energy Surfaces	p. 230
A Diatomic Molecule	p. 231
Characterizing points on a Potential Energy Surface	p. 232
Locating Stationary Points	p. 234
General Comments	p. 238
Steepest Descents	p. 238
The Fletcher--Reeves Algorithm	p. 238
The Hellman--Feynman Theorem	p. 239
The Coupled Hartree--Fock (CPHF) Model	p. 240
Choice of Variables	p. 241
Normal Coordinates	p. 245
Searching for Transition States	p. 249
Surface-Fitting	p. 249
Dealing with the Solvent	p. 252
Langevin Dynamics	p. 252
The Solvent Box	p. 253
The Onsager Model	p. 254
Hybrid Quantum-Mechanical and Molecular Mechanical Methods	p. 260
Primary Properties and their Derivatives	p. 265
Electric Multipole Moments	p. 266
The Multipole Expansion	p. 269
Charge Distribution in an External Field	p. 271
Implications of Brillouin's Theorem	p. 271
Electric Dipole Moments	p. 272
Analytical Gradients	p. 276
Electric Quadrupole Moments	p. 276
Electric Field Gradients	p. 277
The Electrostatic Potential	p. 279
Induced Properties	p. 282
Induced Dipoles	p. 282
Energy of Charge Distribution in Field	p. 283
Multipole Polarizabilities	p. 284
Polarizability Derivatives	p. 285
A Classical Model of Dipole Polarizability	p. 285
Quantum-Mechanical Calculations of Static Polarizabilities	p. 287
Derivatives	p. 290
Interaction Polarizabilities	p. 292
The Hamiltonian	p. 294
Magnetizabilities	p. 296
Gauge Invariance	p. 296
Non-Linear Optical Properties	p. 298
Time-Dependent Perturbation Theory	p. 298
Time-Dependent Hartree--Fock Theory	p. 300
Miscellany	p. 302
The Floating Spherical Gaussian (FSGO) Model	p. 302
Hyperfine Interactions	p. 304
Atoms in Molecules	p. 316
Thermodynamic Quantities	p. 319
References	p. 325
Index	p. 331
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