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Modelling Molecular Structures

ISBN-10: 0471959219

ISBN-13: 9780471959212

Edition: 1996

Authors: Alan Hinchliffe

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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.
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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 Prefacep. xi
Preface to the First Editionp. xiii
Preface to the Second Editionp. xvii
Prerequisitesp. 1
What is a Chapter 0?p. 3
Branches of Mechanicsp. 4
Vectors, Vector Fields and Vector Calculusp. 4
Vector Calculusp. 7
Newton's Laws of Motionp. 11
Basic Electrostaticsp. 13
The Schrodinger Equationp. 16
Systems of Unitsp. 20
Molecular Mechanicsp. 24
Vibrational Motionp. 24
Normal Modes of Vibrationp. 28
The Quantum-Mechanical Treatmentp. 29
The Taylor Expansionp. 35
The Morse Potentialp. 36
More Advanced Empirical Potentialsp. 37
Molecular Mechanicsp. 38
Professional Molecular Mechanics Force Fieldsp. 44
A Sample MM Calculation: Aspirinp. 46
The Graphical User Interfacep. 48
General Features of Potential Energy Surfacesp. 51
Other Propertiesp. 56
Protein Dockingp. 56
Unanswered Questionsp. 57
Dynamicsp. 58
Equipartition of Energyp. 59
Ensemblesp. 60
The Boltzmann Distributionp. 60
Molecular Dynamicsp. 62
Collection of Statisticsp. 64
Simulation of Systemsp. 64
The Monte Carlo Methodp. 69
The Hydrogen Molecule Ionp. 72
The Born--Oppenheimer Approximationp. 73
The LCAO Modelp. 76
Integral Evaluationp. 77
Improving the Atomic Orbitalp. 80
More Advanced Calculationsp. 81
Visualizationp. 82
The Hydrogen Moleculep. 85
The Non-Interacting Electron Modelp. 87
The Valence Bond Modelp. 88
Indistinguishabilityp. 89
Electron Spinp. 91
The Pauli Principlep. 91
The Dihydrogen Moleculep. 92
Configuration Interactionp. 94
The LCAO--Molecular Orbital Modelp. 95
Comparison of Simple VB and LCAO Treatmentsp. 97
Slater Determinantsp. 97
The Electron Densityp. 99
The General LCAO Casep. 102
Population Analysisp. 103
Density Functionsp. 106
The Hartree-Fock Modelp. 109
The LCAO Procedurep. 113
The Electronic Energyp. 117
The Koopmans Theoremp. 117
Open-Shell Systemsp. 118
Unrestricted Hartree--Fock Theoryp. 120
The J and K Operatorsp. 121
The Huckel Modelp. 122
Examplesp. 124
Bond Lengths and the Huckel modelp. 126
Molecular Mechanics of [pi]-Electron Systemsp. 127
Alternant Hydrocarbonsp. 127
Treatment of Heteroatomsp. 128
Extended Huckel Theoryp. 129
The Nightmare of the Inner Shellsp. 133
But What is the Huckel Hamiltonian?p. 134
Neglect of Differential Overlap Modelsp. 135
The [pi]-electron Zero Differential Overlap Modelsp. 136
The Identity of the Basis Functionsp. 143
The 'All Valence Electron' NDO modelsp. 144
Basis Setsp. 154
Hydrogenic Orbitalsp. 155
Slater's Rulesp. 157
Clementi and Raimondip. 158
Gaussian Orbitalsp. 161
The STO/nG Philosophyp. 164
The STO/4--31G Storyp. 167
Extended Basis Setsp. 168
Diffuse and Polarization Functionsp. 170
Effective Core Potentialsp. 171
Ab Initio Packagesp. 173
Level of Theoryp. 174
Geometry Inputp. 174
An Ab Initio HF--LCAO Calculationp. 178
Visualizationp. 184
Electron Correlationp. 186
Configuration Interactionp. 189
Perturbation Theoryp. 197
Moller-Plesset Perturbation Theoryp. 199
The Dineon Pair Potentialp. 201
Multiconfiguration SCFp. 203
Quadratic Configuration Interactionp. 206
Resource Consumptionp. 208
Slater's X[alpha] Modelp. 209
The Exchange Potentialp. 211
The Drude Modelp. 211
Pauli's Modelp. 212
The Thomas--Fermi Modelp. 213
The Atomic X[alpha] Modelp. 214
Slater's Multiple Scattering X[alpha] Method for Moleculesp. 215
Density Functional Theoryp. 218
The Hohenberg--Kohn Theoremp. 221
The Kohn--Sham Equationsp. 224
The Local Density Approximationp. 225
Beyond the Local Density Approximationp. 225
The Becke Exchange correctionp. 225
The Lee--Yang--Parr Correlation Potentialp. 226
Quadraturep. 226
A Typical Implementationp. 227
Potential Energy Surfacesp. 230
A Diatomic Moleculep. 231
Characterizing points on a Potential Energy Surfacep. 232
Locating Stationary Pointsp. 234
General Commentsp. 238
Steepest Descentsp. 238
The Fletcher--Reeves Algorithmp. 238
The Hellman--Feynman Theoremp. 239
The Coupled Hartree--Fock (CPHF) Modelp. 240
Choice of Variablesp. 241
Normal Coordinatesp. 245
Searching for Transition Statesp. 249
Surface-Fittingp. 249
Dealing with the Solventp. 252
Langevin Dynamicsp. 252
The Solvent Boxp. 253
The Onsager Modelp. 254
Hybrid Quantum-Mechanical and Molecular Mechanical Methodsp. 260
Primary Properties and their Derivativesp. 265
Electric Multipole Momentsp. 266
The Multipole Expansionp. 269
Charge Distribution in an External Fieldp. 271
Implications of Brillouin's Theoremp. 271
Electric Dipole Momentsp. 272
Analytical Gradientsp. 276
Electric Quadrupole Momentsp. 276
Electric Field Gradientsp. 277
The Electrostatic Potentialp. 279
Induced Propertiesp. 282
Induced Dipolesp. 282
Energy of Charge Distribution in Fieldp. 283
Multipole Polarizabilitiesp. 284
Polarizability Derivativesp. 285
A Classical Model of Dipole Polarizabilityp. 285
Quantum-Mechanical Calculations of Static Polarizabilitiesp. 287
Derivativesp. 290
Interaction Polarizabilitiesp. 292
The Hamiltonianp. 294
Magnetizabilitiesp. 296
Gauge Invariancep. 296
Non-Linear Optical Propertiesp. 298
Time-Dependent Perturbation Theoryp. 298
Time-Dependent Hartree--Fock Theoryp. 300
Miscellanyp. 302
The Floating Spherical Gaussian (FSGO) Modelp. 302
Hyperfine Interactionsp. 304
Atoms in Moleculesp. 316
Thermodynamic Quantitiesp. 319
Referencesp. 325
Indexp. 331
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