Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry

Front Matter....Pages i-ix
Accurate Studies on the Structure and Reactivity of Transition Metal Complexes and Clusters....Pages 1-14
The Importance of Atomic and Molecular Correlation on the Bonding in Transition Metal Compounds....Pages 15-35
The Electronic Structure of Transition Metal Atoms and Diatoms Through Pseudopotential Approaches....Pages 37-51
Spectroscopic Characterization of Bonding in Diatomics and Small Transition Metal Aggregates....Pages 53-65
Low-Lying Electronic States of ScH, tih and VH According to MRD-CI Calculations....Pages 67-78
Energy-Adjusted Pseudopotentials for Transition-Metal Elements....Pages 79-89
Spectroscopic Studies of Copper Complexes....Pages 91-100
Scandium Atom Interacting with Diatomic Groups....Pages 101-117
The Nature of the Bonding in the Transition Metal Trimers....Pages 119-134
Electronic Structure and Reactions of Transition Metal Complexes Using Effective Core Potentials....Pages 135-141
Correlation Effects in the Ground and Ionized States of Transition Metal Complexes....Pages 143-157
Analysis of σ-Bonding, π-(Foack)Bonding and the Synergic Effect in Cr(CO) 6 . Comparison of Hartree-Fock and Xα Results for Metal-CO Bonding....Pages 159-177
Applications of the LCGTO-Xα Method to Transition Metal Carbonyls....Pages 179-187
Quantitative Results and Qualitative Analysis by the Hartree-Fock-Slater Transition State Method....Pages 189-198
Xα Electronic Structure of Transition Metal Halides: Calculation of Ligand-Field Multiplet States....Pages 199-207
Complementary Spherical Electron Density Model for Co-Ordination and Organometallic Compounds....Pages 209-224
Theoretical Analysis of Bonding Properties in Transition Metal Complexes. Ligand Substitution Effects....Pages 225-233
Topology of Potential Energy Surfaces: The Complementarity of mo and VB Approaches....Pages 235-252
Applied MO Theory: Organometallic Structure and Reactivity Problems....Pages 253-276
CO Activation and Reactivity in Organometallic Chemistry: Theoretical Studies....Pages 277-299
Structural Distortions and Activation of a C-H Bond in D o Electron Deficient Alkyl Transition Metal Complexes....Pages 301-317
Stereochemistry and Metal-ligand Interaction of Group VIII Low-Valent Transition Metal Complexes. An ab-initio MO and Energy Decomposition Analysis Study....Pages 319-331
Stabilization of Phosphinidene and Phosphirene by Complexation on Phosphorus. Theoretical and PE Studies....Pages 333-340
Molecular Orbital Calculations on Metallocenes with Unusual Geometries....Pages 341-350
Transition State for Carbonyl and Olefin Insertion Reactions....Pages 351-361
Theoretical Aspects of the Photochemistry of Organometallics....Pages 363-375
Electronic Structure of Metallloporphyrins. Ab Initio CI Calculations....Pages 377-390
Multiple Metal-Metal and Metal-Carbon Bonds....Pages 391-401
Design of Ferromagnetically Coupled Polymetallic Systems: Toward the Molecular Ferromagnets....Pages 403-412
A Spectroscopic and Magnetic Investigation of M 4 X 4 Clusters: Localized or Itinerant Electrons?....Pages 413-424
Moving from Discrete Molecules to Extended Structures: A Chemical and Theoretical Approach to the Solid State....Pages 425-443
Cluster-Surface Analogy: New Developments....Pages 445-464
Cluster Model Calculations of the Interaction of H and CO with Small Pd Clusters....Pages 465-475
Theoretical Study on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene....Pages 477-487
Theoretical Study of the Successive Hydrogenation of Small Platinum Clusters....Pages 489-499
Back Matter....Pages 501-530