Understanding Molecular Properties: "A Symposium in Honour of Professor Carl Johan Ballhausen, held at The Royal Danish Academy of Sciences and Letters, April 4 and 5, 1986"

"The Theory of Atomic Spectra", surrrrnanzlllg all that was then known about the quantum theory of free atoms; and in 1961, J.S. Griffith published "The Theory of Transition Metal Ions", in which he combined the ideas in Condon and Shortley's book with those of Bethe, Schlapp, Penney and Van Vleck. All this work, however, was done by physicists, and the results were reported in a way which was more accessable to physicists than to chemists. In the meantime, Carl J. Ballhausen had been studying quantum theory with W. Moffitt at Harvard; and in 1962 (almost simultaneously with Griffith) he published his extremely important book, "Introduction to Ligand Field Theory". This influential book was written from the standpoint of a chemist, and it became the standard work from which chemists learned the quantum theory of transition metal complexes. While it treated in detail the group theoretical aspects of crystal field theory, Carl J. Ballhausen's book also emphasized the limitations of the theory. As he pointed out, it is often not sufficient to treat the central metal ion as free (apart from the influence of the charges on the surrounding ligands): - In many cases hybridization of metal and ligand orbitals is significant. Thus, in general. a molecular orbital treatment is needed to describe transition metal complexes. However, much of the group theory developed In connection with crystal field theory can also be used in the molecular orbital treatment. Front Matter....Pages i-x Electronic Spectroscopy of Metal-Metal σ-Symmetry Interactions....Pages 1-16 Metal Metal Bonds in Edge Sharing Bioctahedra....Pages 17-26 Recent Developments in Inorganic Spectroscopy....Pages 27-68 Exchange Effects in Polynuclear Chromium (III) Complexes....Pages 69-83 Jahn-Teller Distortion of the 4 T 1 (G) State Of MnCl 4 2- in Cs 3 MnCl 5 ....Pages 85-93 AB Initio Calculation of Electronic Transitions in Transition Metal Complexes....Pages 95-110 The Cellular Ligand-Field Model....Pages 111-142 The Orthonormal Operator Formulation of Symmetry-Based Ligand Fields: Rhombohedral Hierarchies as a General Example....Pages 143-175 High and Low-Spin Interconversion in a Series of Tris (Pyridylmethylamine) Iron(II) Complexes....Pages 177-185 Tetracyanobiimidazole: A Polyploid of Distinction....Pages 187-194 The Intensities of Vibronic Origins in Transition Metal Complex Ions....Pages 195-203 Photon Echoes in Multilevel Systems....Pages 205-227 Solvent Dynamical and Symmetrized Potential Aspects of Electron Transfer Rates....Pages 229-236 A Theoretical Approach to Chemical Reactions at Solid Surfaces....Pages 237-249 Electron Beams in Surface Analysis....Pages 251-258 The Spectral Properties of Molecular Propellers, with Applications to Werner-Type Complexes....Pages 259-260 Insights into Hemoglobin Dynamics from Resonance Raman Spectroscopy....Pages 261-275 Spin Uncoupling in the 6s Rydberg States of Methyl Iodide: The Rotational Sub-Band Structure of the one- and Two-Photon Absorption....Pages 277-296 Spectroscopy as a Probe of Intermolecular Interactions....Pages 297-307 Solvent, Temperature, and Band Asymmetry Features of Optical Charge Transfer Transitions in Solute Molecules in Liquids and Glasses....Pages 309-332 The Theory of Vibrational Optical Activity....Pages 333-342 Understanding Molecular Optical Activity....Pages 343-357 Optical Activity (CD and CPL) as a Probe of Ion Pairing and Solution Structure of Macrocycle Complexes....Pages 359-377 Optical Properties of Large Molecules in the Frenkel Exciton Approximation....Pages 379-402 Two-Photon Spectroscopy of Lanthanide (III) Complexes....Pages 403-412 Experimental Research in the Optical Laboratory of Chemical Laboratory IV, H.C. Ørsted Institute....Pages 413-423 Molecules: Rigid/Floppy or Solid/Liquid?....Pages 425-448 Understanding Floppy Molecules....Pages 449-463 Stability and Conformation of Silicon-Carbon Compounds. A Case Study of SiC 2 , Si 2 C and Si 3 ....Pages 465-480 Water and Aqueous Solutions....Pages 481-487 The Effect of Structure and Solvation on the Thermodynamic Parameters for the Formation of Singly and Doubly Charged Ions of Organic Compounds in Solution....Pages 489-502 The Energies of 3-Electron Atomic Systems Calculated by Hylleraas Type Wave Functions....Pages 503-510 Hartree-Fock Pathology and Large Molecules....Pages 511-519 On the Relation between Relativity and Periodic Trends within a Triad of Transition Metals....Pages 521-532 A Symmetric Group Approach to the Calculation of Electronic Correlation Effects in Molecules....Pages 533-546 Transverse Susceptibility of Spin-S Ising Chains in the Presence of a Crystal Field....Pages 547-554 Chemical Bonds and Electronic States of Transition Metal Containing Diatomics....Pages 555-583 Back Matter....Pages 585-598 A Symposium in Honour of Professor Carl Johan Ballhausen held at the Royal Danish Academy of Sciences and Letters, April 4 and 5, 1986