Title Magnetic functions beyond the spin-Hamiltonian / volume editor, D.M.P. Mingos ; with a contribution by R. Boča

Published Berlin ; New York : Springer, 2006

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Description 1 online resource (276 pages) : illustrations Series Structure and bonding, 0081-5993 ; 117 Structure and bonding ; 117. 0081-5993 Contents R. Boca: Magnetic Parameters and Magnetic Functions in Mononuclear Complexes Beyond the Spin-Hamiltonian Formalism: Introduction -- Energy Levels of Multi-Term Systems -- Modeling the Magnetic Parameters -- Calculations of Energy Levels and Magnetic Parameters -- Empirical Magnetic Parameters -- Conclusions -- References -- Appendix A: Spectroscopic Constants, Coefficients and Matrix Elements -- Appendix B: Elements of the Irreducible Tensor Approach -- Appendix C: Classification of Crystal-Field Terms and Multiplets -- Appendix D: Calculated Energy Levels and Magnetic Parameters Summary Using the spin-Hamiltonian formalism the magnetic parameters are introduced through the components of the Lambda-tensor involving only the matrix elements of the angular momentum operator. The energy levels for a variety of spins are generated and the modeling of the magnetization, the magnetic susceptibility and the heat capacity is done. Theoretical formulae necessary in performing the energy level calculations for a multi-term system are prepared with the help of the irreducible tensor operator approach. The goal of the programming lies in the fact that the entire relevant matrix elements (electron repulsion, crystal field, spin-orbit interaction, orbital-Zeeman, and spin-Zeeman operators) are evaluated in the basis set of free-atom terms. The modeling of the zero-field splitting is done at three levels of sophistication. The spin-Hamiltonian formalism offers simple formulae for the magnetic parameters by evaluating the matrix elements of the angular momentum operator in the basis set of the crystal-field terms. The magnetic functions for dn complexes are modeled for a wide range of the crystal-field strengths Analysis chemie chemistry magnetisme magnetism anorganische scheikunde inorganic chemistry computationele chemie computational chemistry Chemistry (General) Chemie (algemeen) Bibliography Includes bibliographical references (pages 262-264) and index Notes Print version record In Springer e-books Subject Magnetics. Nuclear spin. Hamiltonian systems. Molecular structure. Inorganic compounds. Physics. Mathematical models. Physical sciences. Metals. Molecular Structure Inorganic Chemicals Physics Models, Theoretical Biochemical Phenomena Chemical Phenomena Natural Science Disciplines Investigative Techniques Phenomena and Processes Chemicals and Drugs Analytical, Diagnostic and Therapeutic Techniques and Equipment Disciplines and Occupations Magnetics Metals Models, Molecular molecular structure. physics. mathematical models. physical sciences. metal. Nuclear spin. Hamiltonian systems. Magnetics. Chimie. Science des matériaux. Physics Physical sciences Molecular structure Metals Mathematical models Inorganic compounds Hamiltonian systems Magnetics Nuclear spin Form Electronic book Author Mingos, D. M. P., 1944- Boča, Roman. ISBN 9783540325017 3540325018 354026079X 9783540260790

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