Syllabus
1. The method of quantum chemistry, their relevance and applicability in theoretical modelling of molecular spectroscopy parameters.
2. Basics of molecular spectroscopy parameters; electromagnetism of molecules within the descriptions by Dirac and Maxwell, magnetic interactions, Hamiltonian for spectroscopic parameters.
3. Theory and implementation of the Hamiltonian within the quantum chemistry methods.
4. Overview and practical guidelines for theoretical modelling of the spectroscopy parameters; software, molecular builders, structural databases.
5. Methods for including the effect of solvent and intra-molecular motions on spectroscopy parameters; explicit and implicit solvent models, molecular dynamics, vibration corrections of spectroscopy parameters.
6. Applicability of theoretical modelling for structural interpretation of molecular spectroscopy parameters; overview of the NMR and optical parameters.
7. Strategies in theoretical modelling of molecular structure from the parameters of molecular spectroscopy for nucleic acids and peptides; practical guidelines, exercising.
Annotation
The lecture is focused on theory of spectroscopic parameters, its implementation to quantum-chemical calculation methods and practical applications in theoretical modelling of molecular spectroscopy parameters, particularly on the parameters of nuclear magnetic resonance. The advanced lecture is relevant for applicants with the background on the level of lectures Quantum Theory of Molecules (NBCM039 ), Ab Initio Methods and
Density Functional Theory I (NBCM121) and Ab Initio Methods and Density Functional Theory II (NBCM122).