Bøger af Roman Boč

Electronic Energy Levels of Transition Metal Complexes guides the reader to understand how comprehensively calculate (predict, reconstruct) electronic energy levels of separation between 10-1 and 104 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 analysing 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. Electronic Energy Levels of Transition Metal Complexes explains advanced tools such as irreducible tensor algebra, coupling coefficients, the double groups and the permutation group.