Electronic Energy Levels of Transition Metal Complexes

Electronic Energy Levels of Transition Metal Complexes guides the reader to understand how to comprehensively calculate (predict, reconstruct) electronic energy levels of separation between 0,1 to 30,000 cm-1 in d1 to d9 transition metal complexes. The applied apparatus helps to understand the individual effect of the interelectron repulsion, crystal field strength, spin-orbit coupling and the magnetic field for any symmetry. Symmetry labels can be attached to energy levels (eigenvalues) by analyzing the eigenvectors of the model Hamiltonian either at the level of crystal-field terms or crystal-field multiplets.

This book includes basic formulae for matrix elements of the model Hamiltonian and a huge number of results presented as graphs identifying the order of the energy levels and their labelling using the group (double group) irreducible representations. Utilization of the generated energy levels in electron spectroscopy, electron spin resonance and magnetochemistry is presented. Massive modelling was done using the desktop computers.

• Covers advanced methodology for general cases, electronic terms and spin-orbit multiplets in the crystal field of any symmetry, and extensive modelling
• Analyzes extensive modeling of energy levels and magnetic functions fo complexes of lower symmetry
• Presents energy level diagrams and magnetic functions are presented for the most important cases, such as the octahedron, elongated tetragonal pyramid, compressed tetragonal pyramid, tetrahedron, prolate bisphenoid, flattened bisphenoid, trigonal bipyramid, tetragonal bipyramid, and o-rhombic bypyramid for d1 to d9 systems

Roman Boča is a Professor of Inorganic Chemistry, affiliated previously at the Slovak University of Technology in Bratislava, and presently at University of SS Cyril and Methodius in Trnava, Slovakia. He has published about 400 scientific papers dealing with methodological development and applications of quantum chemical methods to coordination compounds, and in recent years to theoretical and experimental magnetochemistry of single-molecule and single-ion magnets.