Course Syllabus
Titolo
Advanced Theoretical Chemistry
Docente(i)
Piercarlo Fantucci
Lingua
English
Breve descrizione
1. The discovery of the spin of electrons and other particles. The experiment of Stern-Gerlach. Fine structure of atomic spectra. Schrodinger equation for one and two electrons systems.
2. The exchange symmetry and the exclusion principle. Elementary spin functions for two- and three electrons. General antisymmetric functions in form of determinants.
3. The quantum mechanical description of the spin. Dirac’s equations, their reductions and simplifications. Spin properties, Pauli matrices, spi operators and angular momentum operators.
4. The spin and orbital angular momenta. Coupling and the quantum number J. Multiplicity of J components: examples from atomic spectra.
5. Electron spin and wave equations for molecules. Spin-restricted and spin-unrestricted approaches. Eigenfunction of S z and S 2 . Spin mixing, spin-projection and spin-annihilation.
6. Electron density and spin density. Local properties of spin density. Long range spin-coupling: ferromagnetism, antiferromagnetism. The solution of the problem of the broken-symmetry. Removal of space-spin degeneracies: the Jan-Teller theorem.
7. The electron spin and the associated magnetic field. Electron spin in external magnetic field. Zeeman effect.
8. Resonance spectroscopies of electron spin and nuclear spin. Spin-spin coupling.
9. Information on molecular and electronic structures from spin resonance spectra. Examples from organic and inorganic chemistry.
10. Revies of methods of quantum mechanical calculation of NMR and EPR observables.
Evaluation: YES
CFU / Ore
2 CFU - 16 Hours (Lecture)
Periodo di erogazione
II semester
Title
Advanced Theoretical Chemistry
Teacher(s)
Piercarlo Fantucci
Language
English
Short description
1. The discovery of the spin of electrons and other particles. The experiment of Stern-Gerlach. Fine structure of atomic spectra. Schrodinger equation for one and two electrons systems.
2. The exchange symmetry and the exclusion principle. Elementary spin functions for two- and three electrons. General antisymmetric functions in form of determinants.
3. The quantum mechanical description of the spin. Dirac’s equations, their reductions and simplifications. Spin properties, Pauli matrices, spi operators and angular momentum operators.
4. The spin and orbital angular momenta. Coupling and the quantum number J. Multiplicity of J components: examples from atomic spectra.
5. Electron spin and wave equations for molecules. Spin-restricted and spin-unrestricted approaches. Eigenfunction of S z and S 2 . Spin mixing, spin-projection and spin-annihilation.
6. Electron density and spin density. Local properties of spin density. Long range spin-coupling: ferromagnetism, antiferromagnetism. The solution of the problem of the broken-symmetry. Removal of space-spin degeneracies: the Jan-Teller theorem.
7. The electron spin and the associated magnetic field. Electron spin in external magnetic field. Zeeman effect.
8. Resonance spectroscopies of electron spin and nuclear spin. Spin-spin coupling.
9. Information on molecular and electronic structures from spin resonance spectra. Examples from organic and inorganic chemistry.
10. Revies of methods of quantum mechanical calculation of NMR and EPR observables.
Evaluation: YES
CFU / Hours
2 CFU - 16 Hours (Lecture)
Teaching period
II semester