Course detail
Group Theory in Chemistry, Spectroscopy and Determination of Crystal Structure
CEITEC VUT-DS128AAcad. year: 2020/2021
Not applicable.
Language of instruction
English
Mode of study
Not applicable.
Guarantor
Learning outcomes of the course unit
Not applicable.
Prerequisites
basic matrix algebra knowledge
Co-requisites
Not applicable.
Planned learning activities and teaching methods
Not applicable.
Assesment methods and criteria linked to learning outcomes
Not applicable.
Course curriculum
Introduction to symmetry:
symmetry operations, molecular symmetry, algebra of symmetry operations, matrix representations, dipole moments and optical activity
Point groups:
determination of point groups for molecules, Gamma 3N representation (rotation and translation), reducible and irreducible representations.
Molecular vibrations:
normal coordinates, infrared and Raman spectroscopy, valence vibrations.
Molecular orbital theory:
Transformation properties of molecular orbitals, Hartree-Fock approximation, Huckel molecular orbital method, hybrid orbitals for sigma bonding systems, hybrid orbitals for pi bonding systems.
Electronic structure of atoms and molecules:
Free ion (spin-orbit coupling), Ions in fields of non-spherical symmetry, terms and multiplets, introduction to crystal field and ligand field theory, introduction to magnetism (basic terms, spin and orbital contributions).
UV-VIS spectroscopy:
selection rules, correlation diagrams (weak and strong crystal fields), overview of spectral and magnetic properties of coordination compounds.
Introduction to crystallography:
history, basic terms, symmetry operations in crystallography, stereographic projection, crystallochemistry, crystallization processes, types of crystal defects, interactions of X-rays with matter, sources and detection of X-ray.
Lattices:
Real and reciprocal lattices, Miller indices, point groups, 2D groups, space groups
X-ray diffraction:
Laue and Bragg equations; Ewald's scheme, scattering and structural factor F(hkl), factors influencing the diffraction intensity, X-ray diffraction methods (for single crystals, SC, and powders).
symmetry operations, molecular symmetry, algebra of symmetry operations, matrix representations, dipole moments and optical activity
Point groups:
determination of point groups for molecules, Gamma 3N representation (rotation and translation), reducible and irreducible representations.
Molecular vibrations:
normal coordinates, infrared and Raman spectroscopy, valence vibrations.
Molecular orbital theory:
Transformation properties of molecular orbitals, Hartree-Fock approximation, Huckel molecular orbital method, hybrid orbitals for sigma bonding systems, hybrid orbitals for pi bonding systems.
Electronic structure of atoms and molecules:
Free ion (spin-orbit coupling), Ions in fields of non-spherical symmetry, terms and multiplets, introduction to crystal field and ligand field theory, introduction to magnetism (basic terms, spin and orbital contributions).
UV-VIS spectroscopy:
selection rules, correlation diagrams (weak and strong crystal fields), overview of spectral and magnetic properties of coordination compounds.
Introduction to crystallography:
history, basic terms, symmetry operations in crystallography, stereographic projection, crystallochemistry, crystallization processes, types of crystal defects, interactions of X-rays with matter, sources and detection of X-ray.
Lattices:
Real and reciprocal lattices, Miller indices, point groups, 2D groups, space groups
X-ray diffraction:
Laue and Bragg equations; Ewald's scheme, scattering and structural factor F(hkl), factors influencing the diffraction intensity, X-ray diffraction methods (for single crystals, SC, and powders).
Work placements
Not applicable.
Aims
The aim of this course is to give an overview of group theory applications in chemistry and material physics.
Specification of controlled education, way of implementation and compensation for absences
Not applicable.
Recommended optional programme components
Not applicable.
Prerequisites and corequisites
Not applicable.
Basic literature
B. S. Tsukerblat – Group Theory in Chemistry and Spectroscopy
G. D.Zhou, W-K. Li and S. Mai – Advanced Structural Inorganic Chemistry
T. A. Albright, J.K. Burdett and M-H. Whangboo – Orbital Interactions in Chemistry
W. Clegg – X-Ray Crystallography
G. D.Zhou, W-K. Li and S. Mai – Advanced Structural Inorganic Chemistry
T. A. Albright, J.K. Burdett and M-H. Whangboo – Orbital Interactions in Chemistry
W. Clegg – X-Ray Crystallography
Recommended reading
Not applicable.