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Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis Book

Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis
Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis, Our understanding of the mechanisms of catalytic reactions has progressed rapidly over the last two decades. This book is a lucid introduction to the application of highly precise calculation methods to catalytic systems.

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Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis, Our understanding of the mechanisms of catalytic reactions has progressed rapidly over the last two decades. This book is a lucid introduction to the application of highly precise calculation methods to catalytic systems. Emphasis is placed on 3 out of 5 stars based on 2 reviews
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Dedication
Preface
Ch. 1Molecular Orbital Methods1
1.1Hartree-Fock-Roothaan LCAO-SCF-MO-Method1
1.2Restricted and Unrestricted Hartree-Fock MO Methods for Open-shell Molecules7
1.3Brief Explanation of Various Semi-empirical MO Methods11
1.4Ab Initio MO Method and Gaussian Type Atomic Orbital Functions18
1.5Basis Set Superposition Error (BSSE)27
1.6Orbital Energies, Koopmans' Theorem, and Walsh Diagram30
1.7Population Analysis and Bond Index35
1.8Frontier Orbital Theory37
1.9Energy Decomposition Analysis (EDA)44
1.10Electron Correlation Effects48
1.11Density Functional Method58
Ch. 2Quantum Chemical Aspects of Metal Complexes69
2.1Geometry and Electronic Structure of Metal Complexes69
2.2Coordinate Bonds of Transition Metal Complexes98
Ch. 3Catalysis by Metal Complexes139
3.1Elementary Steps in Catalytic Cycles139
3.2Quantum Chemical Understanding of Catalytic Cycles203
Ch. 4Catalysis by Metals213
4.1Heterogeneous Catalysis and the Concept of Surface Complex213
4.2Hydrogen Molecule215
4.3Methane and Ethane224
4.4Ethylene and Acetylene226
4.5Carbon Oxide229
4.6Nitrogen Molecule Comparison with CO232
4.7Ammonia233
4.8Oxygen Molecule234
4.9Reaction of Oxygen and Ethylene on Silver Surface235
4.10Appendix: Crystal Orbital Method and Two-dimensional Band Structure Calculation236
Ch. 5Catalysis by Metal Oxides241
5.1General Bonding Nature of Metal Oxides241
5.2Electronic Structures of Vanadium- and Molybdenum-based Oxides243
5.3Bonding Nature of SiO[subscript 2] and Local Structure of ZSM-5255
5.4Active Sites of Solid Acids and Bases258
5.5Effects of Additives and Support269
Subject Index279
Compounds Index282


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Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis, Our understanding of the mechanisms of catalytic reactions has progressed rapidly over the last two decades. This book is a lucid introduction to the application of highly precise calculation methods to catalytic systems.

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Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis, Our understanding of the mechanisms of catalytic reactions has progressed rapidly over the last two decades. This book is a lucid introduction to the application of highly precise calculation methods to catalytic systems.

Emphasis is placed on<br, Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis

Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis

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Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis, Our understanding of the mechanisms of catalytic reactions has progressed rapidly over the last two decades. This book is a lucid introduction to the application of highly precise calculation methods to catalytic systems.

Emphasis is placed on<br, Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis

Electronic Processes in Catalysis: A Quantum Chemical Approach to Catalysis

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