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Quantum Inorganic Chemistry - MC240P85

Title:	Kvantová anorganická chemie
Czech title:	Kvantová anorganická chemie
Guaranteed by:	Department of Inorganic Chemistry (31-240)
Faculty:	Faculty of Science
Actual:	from 2022
Semester:	winter
E-Credits:	3
Examination process:	winter s.:
Hours per week, examination:	winter s.:2/0, Ex [HT]
Capacity:	unlimited
Min. number of students:	unlimited
4EU+:	no
Virtual mobility / capacity:	no
State of the course:	taught
Language:	Czech
Note:	enabled for web enrollment

Guarantor:	doc. RNDr. Róbert Gyepes, Dr., Ph.D.
Teacher(s):	doc. RNDr. Róbert Gyepes, Dr., Ph.D.

Opinion survey results Examination dates WS schedule

Annotation -

Last update: doc. RNDr. Róbert Gyepes, Dr., Ph.D. (13.11.2023)

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).

Literature -

Last update: doc. RNDr. Vojtěch Kubíček, Ph.D. (26.10.2019)

J. Fišer a F. Zemánek: Struktura látek. Karolinum, 1994.

W.J. Moore: Fyzikální chemie. SNTL, 1981.

J. Foresman, Æ. Frisch: Exploring Chemistry with Electronic Structure Methods, Gaussian Inc.

Requirements to the exam -

Last update: doc. RNDr. Róbert Gyepes, Dr., Ph.D. (13.11.2023)

The student realizes calculations and results interpretation of the given task. The task is related to the students of MSc. thesis.

Syllabus -

Last update: doc. RNDr. Róbert Gyepes, Dr., Ph.D. (13.11.2023)

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.