University of Iceland, 2009
- Instructor: Hannes Jónsson , office in room 243 in VR-II.
- Teaching assistant: Peter Kluepfel, office in Summer House.
- Lectures: Tuesdays at 10:00-12:20 and Thursdays at 13:20-15:40 in room 121 in building VR-I.
- Lab sessions, problem solving sessions and individual discussions on Tuesday afternoons in room 121 in building VR-I.
Theoretical foundation for and practical issues concerning calculations of the properties of chemicals and materials as well as the mechanism and rate of transitions, such as chemical reactions, diffusion and conformational changes. Quantum mechanical methods, in particular Hartree-Fock (HF), configuration interaction and density functional theory (DFT) will be applied to the calculation of electron wavefunctions. Transition state theory, classical and quantum mechanical, will be applied to the calculation of the rates of transformations from one stable arrangement of the atoms to another (chemical reactions, diffusion or conformational changes) . The course is to a large extent based on projects which involve calculations using computers. A few of the projects are the same for all students but many of them can be chosen by the student after approval of the instructor. Among possible projects are: Calculations of molecular structure and atomic structure of molecules or solids; determination of the mechanism and rate of transitions; calculations related to various types of spectroscopy. 30% of the grade is based on the projects and it is necessary to obtain a minimum grade in both the final exam and the grade for projects.
- Approximate methods: Variational and perturbation methods
- Systems with many electrons (HF, DFT, CI, and MP2 methods)
- Spin, Angular momentum and addition of angular momenta
- Rate theory and calculations of rate constants, transition state theory, classical trajectories and quantum mechanical tunneling
Lecture Notes (not complete, they will be updated during the semester):
I. Approximate methods:
II. Many electron systems (ab initio calculations):
IV. Reaction rate theory:
Other reading material:
- Roald Hoffmann, 'Solids and Surfaces: A Chemist's View of Bonding in Extended Structures'.
- Cohen-Tannoudji, Diu and Laloe (CDL), 'Quantum Mechanics' vol I and II.
- Szabo and Ostlund: 'Modern Quantum Chemistry'.
- Klaus Capelle, 'A bird's-eye view of density-functional theory', (http://arxiv.org/pdf/cond-mat/0211443.pdf)
- K. Burke, 'The ABC of DFT', (http://dft.rutgers.edu/kieron/beta/)
Lab exercises (not complete, will be updated during the semester):
- lab1: Carry out the Huckel calculations described in the article by Farrell, see pdf file (due Feb. 7.).
Supporting material: Discussion of secular determinants and the Huckel method in the textbook from EE1 by McQuarrie. Assignment: Carry out calculations of the lowest absorption energy of the four dyes (x=0,1,2,3) using both Huckel method (with beta=2.60 eV) and the particle-in-a-box model and compare with the experimental measurements given in table 5 in the article by Farrell.
- lab2: Carry out the Huckel calculations to test and explore the Huckel rule for aromaticity. Assignment: Carry out calculations of benzene and other hydrocarbon rings of various length. Find nodal planes for benzene from the sign of the elements in the eigenvectors. What is the additional
stability of the carbon rings due to the pi-electron system?
- lab3: Assignment in pdf file (due March 6.).
- lab4: Assignment and
in a Science article (due March 12.).
- lab5: Carry out 5 exercises of your choice in this
set of 39 exercises.
Write clear and thoughtful answers to all the questions raised in the handout (due March 24.).
Homework assignments (not complete, will be updated during the semester):
1. Assigned Jan. 9, due Jan. 23.: Assignment HD1.pdf
2. Assigned Jan. 23, due Jan. 30.: Assignment HD2.pdf
3. Assigned Mar. 12, due Mar. 18.: Assignment HD3.pdf
4. Assigned Mar. 31, due Apr. 7.: Assignment HD4.pdf
5. Assigned Apr. 7., due Apr. 16.: Assignment HD5.pdf