Reviews in Computational Chemistry, Volume 14

, by Lipkowitz, Kenny B.; Boyd, Donald B.

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ISBN: 9780471354956 | 0471354953
Cover: Hardcover
Copyright: 11/12/1999

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THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. * ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

1. The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials

(32)

Michelle Miller Francl

Lisa Emily Chirlian

Introduction

(1)

Where Are the Electrons?

(6)

Finding an Atom-Based Index

(1)

Why Choose the Molecular Electrostatic Potential?

(1)

Fitting the Charges

(3)

Larger Molecules Provide Challenges

(1)

Wobbly Charges: The Problem of "Conformational Instability"

(8)

A Sampling of Point Distribution Schemes

(5)

Variation with Conformation: How Much Is Too Much?

(3)

Getting to the Root of the Problem

(12)

A Closer Look at the Linear Least Squares Problem

(5)

Linear Least-Squares Fit to the Molecular Electrostatic Potential

(6)

Conclusions and Recommendations

(1)

References

(4)

2. An Introduction to Coupled Cluster Theory for Computational Chemists

(104)

T. Daniel Crawford

Henry F. Schaefer III

Introduction

(2)

Fundamental Concepts

(10)

Cluster Expansion of the Wavefunction

(3)

Cluster Functions and the Exponential Ansatz

(4)

Wavefunction Separability and Size Consistency of the Energy

(3)

Formal Coupled Cluster Theory

(9)

Truncation of the Exponential Ansatz

(1)

The Hausdorff Expansion

(2)

A Variational Coupled Cluster Theory?

(2)

An Eigenvalue Approach to Coupled Cluster Theory

(3)

Derivation of the Coupled Cluster Equations

(44)

Normal-Ordered Second-Quantized Operators

(1)

Wick's Theorem for the Evaluation of Matrix Elements

(4)

The Fermi Vacuum and the Particle-Hole Formalism

(1)

The Normal-Ordered Electronic Hamiltonian

(2)

Simplification of the Coupled Cluster Hamiltonian

(4)

The CCSD Energy Equation

(3)

The CCSD Amplitude Equations

(7)

An Introduction to Coupled Cluster Diagrams

(5)

Diagrammatic Representation of the CCSD Energy Equation

(6)

Diagrammatic Representation of the CCSD Amplitude Equations

(7)

Size Extensivity of the Coupled Cluster Energy

(3)

Connection to Many-Body Perturbation Theory

(9)

Perturbational Decomposition of the Cluster Operators

(1)

Perturbation Theory Energies from the Coupled Cluster Hamiltonian

100

(3)

The (T) Correction

103

(4)

Computer Implementation of Coupled Cluster Theory

107

(8)

Factorization of the Coupled Cluster Equations

109

(1)

Matrix-Based Storage of Integrals and Amplitudes

110

(1)

Spatial Symmetry Simplifications

110

(2)

Spin Factorization of the Coupled Cluster Equations

112

(2)

Atomic-Orbital-Basis Algorithms

114

(1)

Current Research and Future Directions

115

(9)

Coupled Cluster Theory for Open-Shell Molecules

116

(1)

Spin-Restricted Triple-Excitation Corrections

117

(2)

Brueckner Orbitals in Coupled Cluster Theory

119

(3)

Future Research Prospects

122

(2)

Acknowledgments

124

(1)

References

125

(12)

3. Introduction to Zeolite Modeling

137

(88)

Bastiaan van de Graaf

Swie Lan Njo

Konstantin S. Smirnov

Introduction

137

(3)

Approaches to Zeolite Modeling

140

(10)

Computational Approaches

140

(2)

Scope of Zeolite Modeling

142

(8)

Models

150

(15)

Quantum Mechanical Models

151

(4)

Potential Models for Framework Modeling

155

(9)

Hybrid Models

164

(1)

Methods

165

(24)

Structure and Periodicity

165

(1)

Summation of Long-Range Interactions

166

(5)

Energy Minimization

171

(3)

Method of Molecular Dynamics

174

(11)

Monte Carlo Methods

185

(2)

Car-Parrinello Approach

187

(2)

Some Selected Applications

189

(24)

Framework Dynamics

189

(8)

Zeolite/Template Interactions: Tetrabutylammonium and Tetrapropylammonium in MEL and MFI Structures

197

(3)

Isomorphic Substitution

200

(6)

Chemical Reactivity

206

(7)

Future Developments

213

(1)

Acknowledgments

214

(1)

References

214

(11)

4. Toward More Accurate Model Intermolecular Potentials for Organic Molecules

225

(66)

Sarah L. Price

Introduction

225

(2)

Definitions and Limitations of Intermolecular Potential Theory

227

(7)

Coordinate Systems

228

(4)

Molecule-Centered Expansions Versus Atom-Atom Models

232

(2)

The Pairwise Additive Approximation

234

(1)

Contributions to the Intermolecular Pair Potential

235

(6)

Long-Range Contributions to the Intermolecular Energy

236

(4)

Contributions to the Intermolecular Potential from Molecular Overlap

240

(1)

Methods of Deriving Model Intermolecular Potentials

241

(14)

Empirical Model Potentials for Organic Molecules

241

(5)

Ab Initio Potential Energy Surfaces

246

(3)

Lessons from Intermolecular Perturbation Theory Calculations on Organic Molecules

249

(6)

Systematic Potentials

255

(15)

Electrostatic Contribution: Distributed Multipoles

255

(8)

Induction and Dispersion Contributions: Distributed Polarizabilities

263

(1)

Short-Range Terms

264

(2)

Damping Terms

266

(1)

Examples of Systematic Potentials

266

(3)

Model Potentials for Organic Molecules Constructed from Ab Initio Charge Distributions and Empirical Fitting

269

(1)

Computer Coding of Anisotropic Potentials

270

(2)

Transferability of Potentials for Organic Molecules

272

(8)

Transferability of Atom-Atom Nonbonded Parameters Between Molecules

273

(2)

Transferability Between Conformations

275

(5)

Future Model Potentials

280

(1)

Acknowledgments

280

(1)

References

281

(10)

5. Nonequilibrium Molecular Dynamics

291

(108)

Christopher J. Mundy

Sundaram Balasubramanian

Ken Bagchi

Mark E. Tuckerman

Glenn J. Martyna

Michael L. Klein

Introduction

291

(5)

Why Nonequilibrium Molecular Dynamics?

291

(2)

Homogeneous Versus Inhomogeneous Methods

293

(3)

Molecular Dynamics and Equilibrium Statistical Mechanics

296

(27)

Microscopic Motion and Macroscopic Observables

296

(6)

Relation to Microcanonical Ensemble

302

(2)

Non-Hamiltonian Dynamics

304

(6)

Dynamical Generation of the NVT Ensemble

310

(7)

Dynamical Generation of the NPT Ensemble

317

(6)

Nonequilibrium Molecular Dynamics and Linear Response

323

(16)

Generalized Equations of Motion

323

(1)

Linear Response Theory

324

(6)

The SLLOD Equations of Motion

330

(6)

Other Types of Flow: GSLLOD Equations of Motion

336

(3)

Numerical Implementation of SLLOD Dynamics

339

(22)

Numerically Integrating the SLLOD Equations

339

(16)

Boundary Conditions

355

(6)

Applications of Shear Flow

361

(27)

Viscosity

361

(3)

Hydrodynamic Boundary Conditions

364

(8)

Profile-Unbiased Thermostat and String Phases

372

(7)

Small-Field Methods

379

(5)

Crack Propagation

384

(4)

Conclusions and Future Prospects

388

(1)

Appendix 1: Time Evolution of the Jacobian

389

(1)

Appendix 2: Geometric Derivation of the Generalized Liouville Equation

390

(2)

References

392

(7)

6. History of the Gordon Research Conferences on Computational Chemistry

399

(42)

Donald B. Boyd

Kenny B. Lipkowitz

Introduction

399

(2)

Laying the Groundwork for a Gordon Research Conference on Computational Chemistry

401

(2)

The First Gordon Research Conference on Computational Chemistry

403

(3)

The Second Gordon Research Conference on Computational Chemistry

406

(1)

Recent Developments

407

(2)

Pictorial History

409

(15)

Acknowledgments

424

(1)

Appendix 1: 1986 Program

424

(7)

Appendix 2: 1988 Program

431

(8)

References

439

(2)

Appendix: Published Force Field Parameters for Molecular Mechanics, Molecular Dynamics, and Monte Carlo Simulations

441

(46)

Mehran Jalaie

Kenny B. Lipkowitz

Introduction

441

(3)

Sources of Force Field Parameters

444

(25)

Cited Literature

469

(17)

References

486

(1)

Author Index

487

(26)

Subject Index

513

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Reviews in Computational Chemistry, Volume 14

Summary

Author Biography

Table of Contents

Supplemental Materials