1. Experimental methods for structural and spectroscopic determination
1.1. Introduction to spectroscopy
1.2. Molecular structure determination
1.2.1. Nuclear Magnetic Resonance (NMR)
1.2.2. Mass Spectrometry (MS)
1.2.3. X-ray Diffraction (XRD)
1.2.4. Infrared Spectroscopy (IR)
1.3. Determination of electronic properties of transition-metal compounds
1.3.1. UV-VIS Spectroscopy
1.3.2. Electronic Paramagnetic Resonance (EPR)
1.3.3. Mössbauer Spectroscopy
2. Computational methods for structural and spectroscopic determination
2.1. Molecular modeling of main-group and transition-metal compounds
2.1.1. Convergence of the Hartree-Fock method. Spin contamination
2.1.2. Basis sets. Effective core potentials
2.1.3. Counterions and solvent effects
2.1.4. Case study of a chemical reaction
2.2. Calculation of molecular properties
2.2.1. IR and Raman spectra. Vibrational analysis
2.2.2. NMR shielding constants and spin-spin couplings
2.2.3. EPR hyperfine couplings
2.3. Molecular modelling of electronic excited states
2.3.1. Excited state methods 1 (CIS, TD-DFT, CC2)
2.3.2. Excited state methods 2 (CASSCF and CASPT2)
2.3.3. Calculation of UV/vis spectra
2.3.4. Solvent effects in excited state calculations
2.4. Excited state reactivity
2.4.1. Conical intersections
2.4.2. Excited state dynamics