Lipkowitz Kenny B., Boyd Donald B. (ed.). Reviews in Computational Chemistry. Volume 08

John–Wiley & Sons, Inc., 1996. – 324 p.
This volume of Reviews in Computational Chemistry includes an appendix with a lengthy compilation of books on the various topics in computational chemistry: computations in treating fullerenes and carbon aggregates, pseudopotential calculations of transition metal, effective core potential approaches to the chemistry of the heavier elements, relativistic effects in chemistry, and the ab initio computation of nuclear magnetic resonance chemical shielding.Computations in Treating Fullerenes and Carbon Aggregates
Zdenek Slanina, Shyi-Long Lee, and Chin-hui YuRelevant Methodology
Hypersurface Stationary Points
Semiempirical Methods
Ab Initio Computations
Algebraic Enumerations
Absolute and Relative Stabilities of Fullerenes
Illustrative Applications
Small Carbon Clusters
Higher Fullerenes
Functionalized FullerenesPseudopotential Calculations of Transition Metal Compounds: Scope and Limitations
Gernot Frenking, Iris Antes, Mar/is Bijhme, Stefan Dapprich, Andreas W. Ehlers, Volker Jonas, Arndt Neuhaus, Michael Otto, Ralf Stegmann, Achim Veldkamp, and Sergei F. VyboishchikovScope
Application of Quantum Mechanical Methods
Heavy-Atom Molecules
Pseudopotential Methods: An Overview
Technical Aspects of Pseudopotential Calculations
General Rules for Calculating Transition Metal Complexes with ECP Methods
Some Remarks About Calculating Transition Metal Compounds and Molecules of Main Group Elements
Results and Discussion of Selected Examples
Carbonyl Complexes
Methyl and Phenyl Compounds of Late Transition Metals
Carbene and Carbyne Complexes
Oxo and Nitrido Complexes
Alkyne and Vinylidene Complexes in High Oxidation States
Chelate Complexes of TiCl₄ and CH₃TiCl₃
Conclusion and OutlookEffective Core Potential Approaches to the Chemistry of the Heavier Elements
Thomas R. Cundari, Michael
1. Benson, M. Leigh Lutz, and Shaun O. SommererObjective
The Challenges of Computational Chemistry of the Heavier Elements
Increasing Numbers of Electrons and Orbitals
The Electron Correlation Problem
Relativistic Effects
The Promise of Computational Chemistry Across the Periodic Table
Effective Core Potential Methods
Derivation of Effective Core Potentials and Valence Basis Sets
Selecting a Generator State
Nodeless Pseudo-orbitals
Relativistic Effective Potentials (REPs) and Averaged REPs
Analytical Representation for the Pseudo-orbitals
Analytical Forms for the Potentials
Optimized Valence Basis Sets
Computational Methods
Representative Examples: Main Group Chemistry
Alkali and Alkaline Earth Metals
Triels
Tetrels
Pnictogens
Representative Examples: Transition Metal and Lanthanide Chemistry
Core Size
Valence Basis Sets
Energetics
Metal-Oxo Complexes
Multiply Bonded Transition Metal Complexes of Heavier Main Group Elements
Bonding in Heavily 7T-Loaded Complexes
Methane Activation
Summary and ProspectusRelativistic Effects in Chemistry
Jan Almlof and Odd CropenNonrelativistic Quantum Mechanics
General Theory
The LCAO Expansion
Electron Correlation
Relativistic Quantum Mechanics
General Principles
The Klein-Gordon Equation
The Dirac Equation
Transformation to Two- and One-Component Theory
The Foldy- Wouthuysen Transformation
The "Douglas-Kroll" Transformation
Applications
Four-Component Methods
Comparison of Methods
ConclusionsThe Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding
Donald B. ChesnutThe General Problem
Theory
The Basic Quantum Mechanics
The Gauge Problem
What Is Observed?
Shift and Shielding Scales
How Well Can We Do?
A Sample Calculation
Examples
A Calculation on a Large Molecule
Deshielding in the Phospholide Ion
Some Approaches to Treating Large Systems
An Ab Initio Approach to Secondary and Tertiary Effects in Proteins
A Molecular Dynamics and Quantum Mechanical Study of Water
Effects of Correlation
Concluding RemarksAuthor Index
Subject Index