Lehrinhalte
Group theory and molecular symmetry: Point symmetry and space groups; application of group theory in vibrational and and UV-Vis spectroscopy and quantum mechanics.
Common quantum-chemical methods: Vibrations of polyatomic molecules, classical and quantum description; simple qualitative methods: Hueckel molecular orbital theory, linear combination of atomic orbitals; description of transition metal complexes. Calculation of potential surfaces; Hartree-Fock and density function methods; post Hatree-Fock schemes; First- and higher-order molecular properties.
Literatur
There are many textbooks on group theory with different emphases, many of them older (group theory has not changed much since several decades). In connection with the theoretical chemistry part of the lecture, only two books are recommended as primary texts:
[b]Possible primary texts[/b]
F. A. Cotton, Chemical Applications of Group Theory, Wiley (available as used copies)
Good: very accessible to chemists
Not good: maths not very rigorous, weak on properties, no atoms and solids
David Willock, Molecular Symmetry, Wiley (Alternative to Cotton, still in print, ~40€)
Good: modern layout, examples, chemist-oriented
Neutral: modern version of Cotton
Not good: no solids, no properties (moments, polarisabilities, …)
John A. Lowe and K.A. Peterson, Quantum Chemistry, Elsevier (still in print, ~ 93 €)
Good: starts from basic principles (also useful for PC II and PC III); contains introduction
into group theory and solid state eletronic structure.
Not good: density function theory very short; rather expensive.
Christopher J. Cramer, Essentials of Computational chemistry, Wiley (still in print, ~ 51€)
Good: Description of actual electronic structure methods in molecules and solids; introduction into
molecular mechanics, molecular dynamics, and Monte-Carlo approaches.
Not good: Method description more suitable for computational chemistry; theory not very serious;
no group theoretical introduction.
[b]Complement to primary text[/b]
Gerald Burns, Introduction to Group Theory with Applications, Academic Press (out of print)
Good: thorough maths, solids covered
Not good: approach from maths, not chemistry
[b]Special aspects covered well,[/b] could be used in combination (they all are cheap)
Roy McWeeny, Symmetry, Dover
Good: vector spaces, irreducible representations
Neutral: thorough mathematics
Not good: few chemical examples, no space groups
David Bishop, Group Theory and Chemistry, Dover
Good: Matrices ab ovo, ligand fields, transition metals
Not good: no space groups
Michael Tinkham, Group Theory and Quantum Mechanics, Dover
Good: crystallographic and rotation groups covered, solids, atoms
Neutral: maths accessible to chemists
Not good: terse coverage of molecules
[b]Not recommended:[/b]
David Schonland, Molecular Symmetry, Van Nostrand (out of print)
Good: maths and QM for chemists, electronic spectra
Not good: no solids, vibrations not very good
Ferraro/Ziomek, Introduction to Group Theory, Plenum (out of print)
Good: simple maths, selection rules
Not good: oversimplified, over-exampled
Mathiak/Stingl, Gruppentheorie, Vieweg (out of print)
Good: maths accessible for chemists
Not good: applied only to Hückel and vibrations
Voraussetzungen
Vordiplom or B.Sc. in Chemistry, Physics
Weitere Informationen
[b]All relevant information and material is made available exclusively in moodle.[/b]
Offizielle Kursbeschreibung
Students know how to employ group theory and symmetry to (i) simplify the description of electronic and vibrational structure of molecules and solids, (ii) to aid in the quantitative calculation of molecular and solid-state wavefuctions, processes and propertis, and (iii) to analyse electronic, vibrational and Raman transitions in spectroscopic experiments. They have a solid understanding of the necessary group-theoretical and quantum-mechanical fundamentals.
Nachhaltigkeitsbezug der Veranstaltungsinhalte
Symmetry operations do not generate carbon dioxide.
Online-Angebote
moodle
Course Contents
Group theory and molecular symmetry: Point symmetry and space groups; application of group theory in vibrational and and UV-Vis spectroscopy and quantum mechanics.
Common quantum-chemical methods: Vibrations of polyatomic molecules, classical and quantum description; simple qualitative methods: Hueckel molecular orbital theory, linear combination of atomic orbitals; description of transition metal complexes. Calculation of potential surfaces; Hartree-Fock and density function methods; post Hatree-Fock schemes; First- and higher-order molecula
Literature
There are many textbooks on group theory with different emphases, many of them older (group theory has not changed much since several decades). In connection with the theoretical chemistry part of the lecture, only two books are recommended as primary texts:
Possible primary texts
F. A. Cotton, Chemical Applications of Group Theory, Wiley (available as used copies)
Good: very accessible to chemists
Not good: maths not very rigorous, weak on properties, no atoms and solids
David Willock, Molecular Symmetry, Wiley (Alternative to Cotton, still in print, ~40€)
Good: modern layout, examples, chemist-oriented
Neutral: modern version of Cotton
Not good: no solids, no properties (moments, polarisabilities, …)
John A. Lowe and K.A. Peterson, Quantum Chemistry, Elsevier (still in print, ~ 93 €)
Good: starts from basic principles (also useful for PC II and PC III); contains introduction
into group theory and solid state eletronic structure.
Not good: density function theory very short; rather expensive.
Christopher J. Cramer, Essentials of Computational chemistry, Wiley (still in print, ~ 51€)
Good: Description of actual electronic structure methods in molecules and solids; introduction into
molecular mechanics, molecular dynamics, and Monte-Carlo approaches.
Not good: Method description more suitable for computational chemistry; theory not very serious;
no group theoretical introduction.
Complement to primary text
Gerald Burns, Introduction to Group Theory with Applications, Academic Press (out of print)
Good: thorough maths, solids covered
Not good: approach from maths, not chemistry
Special aspects covered well, could be used in combination (they all are cheap)
Roy McWeeny, Symmetry, Dover
Good: vector spaces, irreducible representations
Neutral: thorough mathematics
Not good: few chemical examples, no space groups
David Bishop, Group Theory and Chemistry, Dover
Good: Matrices ab ovo, ligand fields, transition metals
Not good: no space groups
Michael Tinkham, Group Theory and Quantum Mechanics, Dover
Good: crystallographic and rotation groups covered, solids, atoms
Neutral: maths accessible to chemists
Not good: terse coverage of molecules
Not recommended:
David Schonland, Molecular Symmetry, Van Nostrand (out of print)
Good: maths and QM for chemists, electronic spectra
Not good: no solids, vibrations not very good
Ferraro/Ziomek, Introduction to Group Theory, Plenum (out of print)
Good: simple maths, selection rules
Not good: oversimplified, over-exampled
Mathiak/Stingl, Gruppentheorie, Vieweg (out of print)
Good: maths accessible for chemists
Not good: applied only to Hückel and vibrations
Preconditions
Vordiplom or B.Sc. in Chemistry, Physics
Further Grading Information
[b]All relevant information and material is made available exclusively in moodle.[/b]
Official Course Description
Students know how to employ group theory and symmetry to (i) simplify the description of electronic and vibrational structure of molecules and solids, (ii) to aid in the quantitative calculation of molecular and solid-state wavefuctions, processes and propertis, and (iii) to analyse electronic, vibrational and Raman transitions in spectroscopic experiments. They have a solid understanding of the necessary group-theoretical and quantum-mechanical fundamentals.
Sustainability Reference of the Course Contents
Symmetry operations do not generate carbon dioxide.
Online Offerings
moodle
- Lehrende: Vera Krewald
- Lehrende: Frederik Scherz
- Lehrende: Adam Srut