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.
1. 5.5 Introduction to exchange coupled systems - p. 116 2. 5.6 Single molecule magnets - p. 121 3. 5.7 Magnetic studies - p. 124 4. 5.8 Molecule-based magnets - p. 131 5. Chapter 6. Electron spin resonance of transition metal complexes - p. 137 6. Abstract - p. 137 7. 6.1 Principles of electron spin resonance - p. 137 8. 6.2 Spin Hamiltonian in electron spin resonance - p. 143 9. 6.3 Electron spin resonance of zero-field splitting systems - p. 145 10. 6.4 Electron spin resonance spectra of coordination compounds - p. 149 11. 6.5 Ab initio calculations - p. 150 12. Chapter 7. High energy spectroscopies - p. 157 13. Chapter 8. Key properties of d-electron configurations - p. 167 14. Chapter 9. Properties of d1- and d9-electron configurations - p. 175 15. Chapter 10. Properties of d2- and d8-electron configuration - p. 205 16. Chapter 11. Properties of d3- and d7-electron configuration - p. 243 17. Chapter 12. Properties of d4- and d6-electron configurations - p. 281 18. Chapter 13. Properties of d5-electron configuration - p. 321 19. Appendix A. Point groups of symmetry, character tables, and branching rules - p. 344 20. Appendix B. Atomic parameters - p. 367 21. Appendix C. Useful matrix elements and coefficients - p. 375 22. Index - p. 383
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.
1. 5.5 Introduction to exchange coupled systems - p. 116 2. 5.6 Single molecule magnets - p. 121 3. 5.7 Magnetic studies - p. 124 4. 5.8 Molecule-based magnets - p. 131 5. Chapter 6. Electron spin resonance of transition metal complexes - p. 137 6. Abstract - p. 137 7. 6.1 Principles of electron spin resonance - p. 137 8. 6.2 Spin Hamiltonian in electron spin resonance - p. 143 9. 6.3 Electron spin resonance of zero-field splitting systems - p. 145 10. 6.4 Electron spin resonance spectra of coordination compounds - p. 149 11. 6.5 Ab initio calculations - p. 150 12. Chapter 7. High energy spectroscopies - p. 157 13. Chapter 8. Key properties of d-electron configurations - p. 167 14. Chapter 9. Properties of d1- and d9-electron configurations - p. 175 15. Chapter 10. Properties of d2- and d8-electron configuration - p. 205 16. Chapter 11. Properties of d3- and d7-electron configuration - p. 243 17. Chapter 12. Properties of d4- and d6-electron configurations - p. 281 18. Chapter 13. Properties of d5-electron configuration - p. 321 19. Appendix A. Point groups of symmetry, character tables, and branching rules - p. 344 20. Appendix B. Atomic parameters - p. 367 21. Appendix C. Useful matrix elements and coefficients - p. 375 22. Index - p. 383
