Electronic Energy Levels of Transition Metal Complexes
- 1 Edición - 15 de noviembre de 2024
- Última edición
- Autor: Roman Boča
- Idioma: Inglés
Electronic Energy Levels of Transition Metal Complexes guides the reader to understand how to comprehensively calculate (predict, reconstruct) electronic energy levels of separa… Leer más
Descripción
Descripción
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.
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.
Puntos claves
Puntos claves
- 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
De interès para
De interès para
Graduate students and researchers working with transition metal and/or Organometallic Chemistry
Índice
Índice
1. Symmetry
1.1 Point groups
1.2 Point double groups
1.3 Symmetry group
1.4 Coupling coefficients
1.5 Irreducible tensor operators
1.6 Jahn-Teller effect
2. Electronic levels in a free atom
2.1 Atomic orbitals
2.2 Atomic terms
2.3 Atomic multiplets
2.4 Zeeman levels
2.5 Application of the symmetry group
3. Electronic levels in a crystal field
3.1 Crystal field orbitals
3.2 Crystal field terms
3.3 Hand calculations of weak field terms
3.4 Strong and intermediate crystal field
3.5 Crystal field multiplets
4. Electronic spectra of transition metal complexes
4.1 Types of molecular spectra
4.2 Physical principles of absorption
4.3 Electronic transitions in coordination compounds
5. Magnetism of transition metal complexes
5.1 Basic concepts
5.2 Magnetism of mononuclear complexes
5.3 Spin Hamiltonian magnetism
5.4 Magnetic angular momentum
5.5 Introduction to exchange coupled systems
5.6 Single molecule magnets
6. Electron spin resonance of transition metal complexes
6.1 Principles of ESR
6.2 Spin Hamiltonian in ESR
6.3 ESR of zero-field splitting systems
6.4 ESR spectra of coordination compounds
7. High energy spectroscopy
7.1 Mössbauer spectroscopy
7.2 XAS and XANES
7.3 X-ray photoelectron spectroscopy
7.4 UV photoelectron spectroscopy
8. Key properties of d-electron configurations
8.1 Configuration d1 15
8.2 Configuration d2 19
8.3 Configuration d3 17
8.4 Configuration d4 21
8.5 Configuration d5 20
8.6 Configuration d6 21
8.7 Configuration d7 20
8.8 Configuration d8 18
8.9 Configuration d9 16
Appendix
I Character tables and branching rules
II Atomic parameters Appendix III Useful matrix elements and coefficients
1.1 Point groups
1.2 Point double groups
1.3 Symmetry group
1.4 Coupling coefficients
1.5 Irreducible tensor operators
1.6 Jahn-Teller effect
2. Electronic levels in a free atom
2.1 Atomic orbitals
2.2 Atomic terms
2.3 Atomic multiplets
2.4 Zeeman levels
2.5 Application of the symmetry group
3. Electronic levels in a crystal field
3.1 Crystal field orbitals
3.2 Crystal field terms
3.3 Hand calculations of weak field terms
3.4 Strong and intermediate crystal field
3.5 Crystal field multiplets
4. Electronic spectra of transition metal complexes
4.1 Types of molecular spectra
4.2 Physical principles of absorption
4.3 Electronic transitions in coordination compounds
5. Magnetism of transition metal complexes
5.1 Basic concepts
5.2 Magnetism of mononuclear complexes
5.3 Spin Hamiltonian magnetism
5.4 Magnetic angular momentum
5.5 Introduction to exchange coupled systems
5.6 Single molecule magnets
6. Electron spin resonance of transition metal complexes
6.1 Principles of ESR
6.2 Spin Hamiltonian in ESR
6.3 ESR of zero-field splitting systems
6.4 ESR spectra of coordination compounds
7. High energy spectroscopy
7.1 Mössbauer spectroscopy
7.2 XAS and XANES
7.3 X-ray photoelectron spectroscopy
7.4 UV photoelectron spectroscopy
8. Key properties of d-electron configurations
8.1 Configuration d1 15
8.2 Configuration d2 19
8.3 Configuration d3 17
8.4 Configuration d4 21
8.5 Configuration d5 20
8.6 Configuration d6 21
8.7 Configuration d7 20
8.8 Configuration d8 18
8.9 Configuration d9 16
Appendix
I Character tables and branching rules
II Atomic parameters Appendix III Useful matrix elements and coefficients
Detalles del producto
Detalles del producto
- Edición: 1
- Última edición
- Publicado: 15 de noviembre de 2024
- Idioma: Inglés
Sobre el autor
Sobre el autor
RB
Roman Boča
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.
Afiliaciones y experiencia
Full Professor, University of SS Cyril and Methodius in Trnava, Trnava, SlovakiaVer libro en ScienceDirect
Ver libro en ScienceDirect
Lee Electronic Energy Levels of Transition Metal Complexes en ScienceDirect