Syllabus
Axiomatics of Quantum Theory. The Born-Oppenheimer Approximation.
SCF. DFT Methods.
Symmetry in Chemistry. Point Groups.
Orbitals and their various Representations. Multicentre Bonds.
NBO. Geometry Optimization.
Potential Energy Hypersurface. Transition States.
Computations of IR and NMR spectra. Excited States and UV-Vis Spectra.
Solvent Effects. Solid-State Effects.
Annotation
The course is intended for students of inorganic chemistry, willing to acquire practical skills in applying quantum chemistry in various fields of modern inorganic chemistry. Emphasis will be put on demonstrating the interpretation (or prediction) of spectral data. A close attention will be paid to the analysis of bonding in coordination and organometallic compounds.
Po úspěšném absolvování předmětu jsou studenti schopni sami zadat výpočty jednoduchých anorganických molekul.
Z výpočetních výsledků sami provedou rozbor vazebných poměrů ve studovaných molekulách. Dle povahy diplomové práce si sami provádí výpočty příslušných spektrálních vlastností (typicky NMR spektra a vibrační spektroskopii).
Upon successful completion, the students are capable of submitting computations of simple inorganic molecules.
Based on the results obtained, students will analyze bonding relations within the molecules studied. Depending on their diploma thesis, students will conduct computations of specific spectral properties (typically NMR and vibrational spectra).