Chemical Modelling

by Hinchliffe, Alan; Simos, Theodore E. (CON); Wilson, Stephen (CON); Popelier, Paul L. A. (CON)

ISBN13: 9780854042548

ISBN10: 0854042547

Format: Hardcover

Pub. Date: 2000-12-06

Publisher(s): Royal Society of Chemistry

Other versions by this Author

eCampus.com Device Compatibility Matrix

Click the device icon to install or view instructions

Apple iOS | iPad, iPhone, iPod

Android Devices | Android Tables & Phones OS 2.2 or higher | *Kindle Fire

Windows 10 / 8 / 7 / Vista / XP

Mac OS X | **iMac / Macbook

Enjoy offline reading with these devices

iPad, iPhone, iPod

Android 2.2 +

Kindle Fire

Windows
10 / 8 / 7 / Vista / XP

Mac

List Price: ~~$423.53~~

Buy New

Usually Ships in 5-7 Business Days

$403.36

Add to Cart

Rent Textbook

Select for Price

Add to Cart

There was a problem. Please try again later.

Rent Digital

Online:1825 Days access
Downloadable:Lifetime Access

$470.40

*To support the delivery of the digital material to you, a digital delivery fee of $3.99 will be charged on each digital item.

$470.40*

Add to Cart

Used Textbook

We're Sorry
Sold Out

Buy from our Marketplace starting at $239.59

Summary

Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.

Electric Multipoles, Polarizabilities and Hyperpolarizabilities	p. 1
Introduction	p. 1
Perturbation of Molecules by Static Electric Fields: General Theory	p. 2
Analytic Derivatives of the Energy	p. 3
Frequency-Dependent Polarizabilities: General Theory	p. 4
Time-Dependent Perturbation Theory: The Sum over States Method	p. 5
Second Order Effects	p. 6
Third Order Effects	p. 7
Measurement of the Dynamic Hyperpolarizabilities	p. 7
Methods of Calculation: Development from 1970 to 1998	p. 7
Permanent Multipoles	p. 8
Static Polarizabilities and Hyperpolarizabilities	p. 8
Dynamic Response Functions	p. 10
The First Hyperpolarizability of Organic Donor/Acceptor Molecules	p. 11
Calculations of the Second Hyperpolarizability	p. 13
Review of Literature: 1998-May 1999	p. 14
Dipole and Quadrupole Moments	p. 14
Polarizabilities and Hyperpolarizabilities of Small Molecules	p. 15
Diatomic Molecules	p. 15
Butadiene	p. 17
Static Polarizabilities and Hyperpolarizabilities by ab initio Methods	p. 18
Dynamic Polarizabilities and Hyperpolarizabilities by ab initio Methods	p. 19
Density Functional Calculations	p. 19
Clusters and Small Homologous Series	p. 20
Excited State Polarizabilities	p. 21
Polarizabilities and Hyperpolarizabilities of Larger Molecules	p. 21
Ab initio Calculations	p. 21
Semi-Empirical Methods	p. 22
Linear Conjugated Chains	p. 24
Vibrational Polarization	p. 26
Fullerenes	p. 27
Solvent Effects, Crystal Fields	p. 28
New Theoretical Developments	p. 29
References	p. 30
Atomic Structure Computations	p. 38
Introduction	p. 38
Methods with Coefficients Dependent on the Frequency of the Problem	p. 39
Exponential Multistep Methods	p. 39
The Derivation of Exponentially-Fitted Methods for General Problems	p. 40
Exponentially-Fitted Methods	p. 41
Linear Multistep Methods	p. 42
Predictor-Corrector Methods	p. 44
New Insights in Exponentially-Fitted Methods	p. 49
A New Tenth Algebraic Order Exponentially-Fitted Method	p. 54
Open Problems in Exponentially Fitting	p. 58
Bessel and Neumann Fitted Methods	p. 58
Phase Fitted Methods	p. 66
A New Phase Fitted Method	p. 71
Numerical Illustrations for Exponentially-Fitted Methods and Phase Fitted Methods	p. 73
The Resonance Problem: Woods-Saxon Potential	p. 74
Modified Woods-Saxon Potential: Coulombian Potential	p. 76
The Bound-States Problem	p. 77
Remarks and Conclusion	p. 77
Theory for Constructing Methods with Constant Coefficients for the Numerical Solution of Schrodinger Type Equations	p. 84
Phase-lag Analysis for Symmetric Two-Step Methods	p. 84
Phase-lag Analysis of General Symmetric 2k-Step, k [set membership] N Methods	p. 85
Phase-lag Analysis of Dissipative (Non-Symmetric) Two-Step Methods	p. 87
Phase-lag Analysis of the Runga-Kutta Methods	p. 89
Phase-lag Analysis of the Runga-Kutta-Nystrom Methods	p. 91
Methods with Constant Coefficients	p. 93
Implicit Methods	p. 93
P-Stable Methods	p. 93
Methods with Non-Empty Interval of Periodicity	p. 104
Explicit Methods	p. 110
Fourth Algebraic Order Methods	p. 110
Sixth Algebraic Order Methods	p. 110
Eighth Algebraic Order Methods	p. 111
Variable-Step Methods	p. 114
P-Stable Methods of High Exponential Order	p. 117
Matrix Methods for the One-Dimensional Eigenvalue Schrodinger Equation	p. 119
Methods of Discretization	p. 119
Methods Which Lead to a Tridiagonal Form of the Matrix A	p. 120
Methods Which Lead to a Pentadiagonal Form of the Matrix A	p. 120
Methods Which Lead to a Heptadiagonal Form of the Matrix A	p. 120
Numerov Discretization	p. 120
Extended Numerov Form	p. 120
An Improved Four-Step Method	p. 121
An Improved Three-Step Method	p. 121
An Improved Hybrid Four-Step Method	p. 122
Discussion	p. 123
Runga-Kutta and Runga-Kutta-Nystrom Methods for Specific Schrodinger Equations	p. 123
Two Dimensional Eigenvalue Schrodinger Equation	p. 124
Numerical Illustrations for the Methods with Constant Coefficients and the Variable-Step Methods	p. 125
Methods with Constant Coefficients	p. 125
Remarks and Conclusion	p. 126
Variable-Step Methods	p. 127
Error Estimation	p. 127
Coupled Differential Equations	p. 128
Remarks and Conclusion	p. 132
Appendix	p. 133
References	p. 140
Atoms in Molecules	p. 143
Introduction	p. 143
What Is AIM?	p. 143
Scope	p. 144
The Roots of AIM	p. 146
The Development of AIM	p. 147
Software	p. 149
Theoretical	p. 149
Open Systems	p. 149
Molecular Similarity and QSAR	p. 150
Electron Correlation	p. 151
Transferability	p. 151
Multipoles	p. 152
Molecular Dynamics	p. 152
Partitioning	p. 153
The Laplacian	p. 153
Alternative Wave Functions	p. 153
Relation to Bohm Quantum Potential	p. 154
Protonation	p. 154
Electron Densities from High-resolution X-ray Diffraction	p. 156
State of the Art	p. 156
Comparison between Experimental and Theoretical Densities	p. 156
Hydrogen Bonding	p. 160
Organic Compounds	p. 163
Transition Metal Compounds	p. 166
Minerals	p. 170
Chemical Bonding	p. 171
Theory	p. 171
Ligand Close Packing (LCP) Model	p. 172
Hypervalency	p. 172
Organic Compounds	p. 173
Transition Metal Compounds	p. 174
Minerals	p. 177
Solid State	p. 178
Compounds of Atmospheric Interest	p. 178
Van der Waals Complexes	p. 179
Hydrogen Bonding	p. 179
Review	p. 179
Relationships	p. 180
Cooperative Effect	p. 180
Bifurcated Hydrogen Bonds	p. 182
Low-barrier Hydrogen Bonds	p. 182
Dihydrogen Bonds	p. 184
Very Strong Hydrogen Bonds	p. 184
Organic Compounds	p. 184
Biochemical Compounds	p. 185
Compounds of Atmospheric Importance	p. 187
Reactions	p. 188
Organic Compounds	p. 188
Inorganic Compounds	p. 190
Conclusion	p. 192
Disclaimer	p. 192
References	p. 193
Modelling Biological Systems	p. 199
Introduction	p. 199
G-Protein Coupled Receptors	p. 200
Protein-Protein Docking	p. 201
Traditional Docking Approaches	p. 201
Sequence-based Approaches to Docking	p. 202
Simulations on the Early Stages of Protein Folding	p. 202
Simulations on DNA	p. 205
Particle Mesh Ewald	p. 206
Free Energy Calculations	p. 206
Free Energy Calculations from a Single Reference Simulation	p. 208
Multimolecule Free Energy Methods	p. 209
Linear Response Method	p. 210
Free Energy Perturbation Methods with Quantum Energies	p. 211
Force Fields	p. 211
Continuum Methods	p. 212
Parameter Dependence	p. 213
pK[subscript a] Calculations	p. 214
Binding Studies	p. 216
Protein Folding and Stability	p. 217
Solvation and Conformational Energies	p. 219
Redox Studies	p. 220
Additional Studies	p. 221
Hybrid QM/MM Calculations	p. 221
Methodology Developments	p. 222
The Models	p. 223
The Link Atom Problem	p. 226
Miscellaneous Improvements	p. 228
The 'Onion' Approach	p. 229
Applications	p. 230
Nickel-Iron Hydrogenase	p. 230
[beta]-Lactam Hydrolysis	p. 230
Bacteriorhodopsin	p. 231
The Bacterial Photosynthetic Reaction Centre	p. 231
Other Studies	p. 232
Car-Parrinello Calculations	p. 232
Acknowledgement	p. 233
References	p. 233
Relativistic Pseudopotential Calculations, 1993-June 1999	p. 239
Methods	p. 239
Introduction	p. 239
Model Potentials	p. 242
Shape-Consistent Pseudopotentials	p. 246
DFT-Based Pseudopotentials	p. 250
Soft-Core Pseudopotentials and Separability	p. 252
Energy-Consistent Pseudopotentials	p. 255
Core-Polarization Pseudopotentials	p. 257
Concluding Remarks	p. 259
Applications by Element	p. 260
Some Applications by Subject	p. 260
New Species	p. 260
Metal-Ligand Interactions	p. 260
Closed-Shell Interactions	p. 260
Chemical Reactions and Homogeneous Catalysis	p. 278
Chemisorption and Heterogeneous Catalysis	p. 278
Other	p. 278
Acknowledgements	p. 278
References	p. 278
Density-Functional Theory	p. 306
Introduction	p. 306
Fundamentals	p. 307
Wavefunction-based Methods	p. 308
Approximating the Schrodinger Equation	p. 310
Density-functional Theory	p. 312
Hybrid Methods	p. 318
Structural Properties	p. 319
Structure Optimization	p. 320
Examples of Structure Optimizations	p. 322
Vibrations	p. 328
Relative Energies	p. 329
Dissociation Energies	p. 329
Comparing Isomers	p. 330
Chemical Reactions	p. 331
Transition States	p. 331
Hardness, Softness and Other Descriptors	p. 333
Weak Bonds	p. 338
Van Der Waals Bonds	p. 338
Hydrogen Bonds	p. 338
The Total Electron Density	p. 340
The Orbitals	p. 340
Excitations	p. 343
Spin Properties	p. 346
NMR Chemical Shifts	p. 346
Electron Spin	p. 347
Electronic Spin-Spin Couplings	p. 349
Nuclear Spin-Spin Couplings	p. 350
Electrostatic Fields	p. 350
Solvation	p. 352
Dielectric Continuum	p. 352
Point Charges	p. 353
Solids	p. 353
Band Structures	p. 354
Applications	p. 354
Liquids	p. 356
Surfaces as Catalysts	p. 357
Intermediate-sized Systems	p. 358
Conclusions	p. 359
Acknowledgements	p. 360
References	p. 361
Many-body Perturbation Theory and Its Application to the Molecular Electronic Structure Problem	p. 364
Introduction	p. 364
A Personal Note	p. 368
Theoretical Apparatus and Practical Algorithms	p. 369
Quantum Electrodynamics and Many-body Perturbation Theory	p. 369
The N-Dependence of Perturbation Expansions	p. 371
The Linked Diagram Theorem	p. 377
Many-body Perturbation Theory	p. 384
Closed-shell Molecules	p. 388
Open-shell Molecules	p. 400
Relativistic Many-body Perturbation Theory	p. 400
The Dirac Spectrum in the Algebraic Expansion	p. 403
Many-electron Relativistic Hamiltonians	p. 406
The 'No Virtual Pair' Approximation	p. 407
Quantum Electrodynamics and Virtual Pair Creation Processes	p. 409
The Algebraic Approximation	p. 409
Gaussian Basis Sets and Finite Nuclei	p. 410
Even-tempered Basis Sets	p. 410
Symmetric Sequences of Basis Sets	p. 411
Universal Basis Sets	p. 414
Higher Order Correlation Energy Components	p. 416
Fourth Order Energy Components	p. 416
Fifth Order Energy Components	p. 420
Higher Order Energy Components	p. 428
The Use of Multireference Functions in Perturbation Theory	p. 429
Concurrent Computation Many-body Perturbation Theory (ccMBPT)	p. 430
Parallel Computing and Its Impact	p. 430
Concurrent Computation and Performance Modelling: ccMBPT	p. 433
Analysis of Different Approaches to the Electron Correlation Problem in Molecules	p. 438
Configuration Mixing	p. 438
Coupled Electron Pair and Cluster Expansions	p. 440
Applications of Many-body Perturbation Theory	p. 441
Graphical User Interfaces	p. 441
Universal Basis Sets and Direct ccMBPT	p. 442
Finite Element Methods Applied to Many-body Perturbation Theory	p. 443
Future Directions	p. 444
Acknowledgements	p. 445
References	p. 445
New Developments on the Quantum Theory of Large Molecules and Polymers	p. 453
Introduction	p. 453
The Treatment of Large Molecules Using Solid State Physical Methods Developed for Aperiodic Chains	p. 454
The Negative Factor Counting Methods with Correlation and Methods to Calculate Effective Total Energy per Unit Cell of Disordered Chains	p. 455
The Matrix Block Negative Factor Counting Method	p. 455
The Inclusion of Correlation in the Calculation of Density of States of Disordered Chains	p. 459
The Calculation of Effective Total Energy per Unit Cell	p. 460
Application to Proteins and Nucleotide Base Stacks	p. 461
Possible Application of the Negative Factor Counting Method to Large Molecules	p. 463
Correlation Corrected Energy Band Structures of Different Periodic Polymers	p. 464
Methods	p. 464
Inverse Dyson Equation with MP2 Self Energy	p. 464
Formulation of the Coupled Cluster Method for Quasi 1D Polymers	p. 465
Analytic Energy Gradients	p. 468
Examples of Correlation Corrected Band Structures of Quasi 1D Polymers	p. 471
Application of First Principles Density Functional Theory (DFT) to Polymers	p. 474
Methods	p. 474
Examples of LDA Calculations on Polymers	p. 476
Non-linear Optical Properties of Polymers	p. 478
Theory of Non-linear Optical Properties of Quasi 1D Periodic Polymers	p. 478
Solid State Physical Methods	p. 478
Large Clusters and Extrapolated Oligomers	p. 493
Results of Calculations of NLO Properties and Their Discussion	p. 494
Solid State Physical Calculations	p. 494
Extrapolated Oligomer Calculations	p. 495
Conformational Solitons in DNA and Their Possible Role in Cancer Inhibition	p. 496
Acknowledgement	p. 500
References	p. 500
Table of Contents provided by Syndetics. All Rights Reserved.

Chemical Modelling

Buy New

Rent Textbook

Rent Digital

Used Textbook

How Marketplace Works:

Summary

Table of Contents

Digital License