Subjects

Your browser does not support JavaScript, or its support is disabled. Some features may not be available.

Theory and Calculations of Spectroscopic Molecular Properties - NBCM141

Title:	Teorie a výpočty spektroskopických vlastností molekul
Guaranteed by:	Department of Chemical Physics and Optics (32-KCHFO)
Faculty:	Faculty of Mathematics and Physics
Actual:	from 2011
Semester:	winter
E-Credits:	3
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
Teaching methods:	full-time
Teaching methods:	full-time

Guarantor:	RNDr. Vladimír Sychrovský, Ph.D.

Opinion survey results Examination dates WS schedule Noticeboard

Annotation -

Last update: T_KCHFO (26.04.2011)

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).

Aim of the course -

Last update: T_KCHFO (03.05.2011)

Advanced lecture on theory and calculation of spectroscopic properties focused on structural biochemistry.

Literature -

Last update: T_KCHFO (26.04.2011)

Kaupp, Malkin: Calculation of NMR and EPR properties, Wiley 2002

Schofberger, Sychrovský, Trantírek: Quantum Chemical Calculations of NMR parameters in Computational Studies of RNA and DNA edited by Šponer and Lankaš, Springer, 2006

Leach: Molecular Modelling

Ostlund, Szabo: Modern Quantum Chemistry

Teaching methods -

Last update: T_KCHFO (26.04.2011)

Lecture

Syllabus -

Last update: T_KCHFO (26.04.2011)

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.

Entry requirements -

Last update: T_KCHFO (26.04.2011)

Knowledge of quantum chemistry 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).