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Book Categories |
Dedication | ||
Preface | ||
Ch. 1 | Molecular Orbital Methods | 1 |
1.1 | Hartree-Fock-Roothaan LCAO-SCF-MO-Method | 1 |
1.2 | Restricted and Unrestricted Hartree-Fock MO Methods for Open-shell Molecules | 7 |
1.3 | Brief Explanation of Various Semi-empirical MO Methods | 11 |
1.4 | Ab Initio MO Method and Gaussian Type Atomic Orbital Functions | 18 |
1.5 | Basis Set Superposition Error (BSSE) | 27 |
1.6 | Orbital Energies, Koopmans' Theorem, and Walsh Diagram | 30 |
1.7 | Population Analysis and Bond Index | 35 |
1.8 | Frontier Orbital Theory | 37 |
1.9 | Energy Decomposition Analysis (EDA) | 44 |
1.10 | Electron Correlation Effects | 48 |
1.11 | Density Functional Method | 58 |
Ch. 2 | Quantum Chemical Aspects of Metal Complexes | 69 |
2.1 | Geometry and Electronic Structure of Metal Complexes | 69 |
2.2 | Coordinate Bonds of Transition Metal Complexes | 98 |
Ch. 3 | Catalysis by Metal Complexes | 139 |
3.1 | Elementary Steps in Catalytic Cycles | 139 |
3.2 | Quantum Chemical Understanding of Catalytic Cycles | 203 |
Ch. 4 | Catalysis by Metals | 213 |
4.1 | Heterogeneous Catalysis and the Concept of Surface Complex | 213 |
4.2 | Hydrogen Molecule | 215 |
4.3 | Methane and Ethane | 224 |
4.4 | Ethylene and Acetylene | 226 |
4.5 | Carbon Oxide | 229 |
4.6 | Nitrogen Molecule Comparison with CO | 232 |
4.7 | Ammonia | 233 |
4.8 | Oxygen Molecule | 234 |
4.9 | Reaction of Oxygen and Ethylene on Silver Surface | 235 |
4.10 | Appendix: Crystal Orbital Method and Two-dimensional Band Structure Calculation | 236 |
Ch. 5 | Catalysis by Metal Oxides | 241 |
5.1 | General Bonding Nature of Metal Oxides | 241 |
5.2 | Electronic Structures of Vanadium- and Molybdenum-based Oxides | 243 |
5.3 | Bonding Nature of SiO[subscript 2] and Local Structure of ZSM-5 | 255 |
5.4 | Active Sites of Solid Acids and Bases | 258 |
5.5 | Effects of Additives and Support | 269 |
Subject Index | 279 | |
Compounds Index | 282 |
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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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