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Ph.D. Course
CHEMICAL KINETICS:
Principles and Computational Practices, (5+5 pts.)
General description
The basic goal of the course is to introduce the concepts and issues associated with irreversible processes and
the techniques embodied in specific programs available to the chemical physics community for predicting the
course and rates of chemical reactions.
Prerequisites Basic Quantum Mechanics
Part I. 5p
In the first of a two-part course we will be exclusively focused on presenting the necessary concepts
for understanding and using the GAUSSIAN and POLYRATE computer programs to calculate reaction paths and
the associated rate constants for real molecular systems.
The material will be organized along the following lines:
- Statistical Mechanics
- Basic Transition State Theory
- Variational Transition State Theory
- Tunneling and Microcanonical Rate Concepts
- GAUSSIAN Computer Lab
- Comprehensive Tutorial on the structure and implementation of POLYRATE
- POLYRATE Computer Lab
Examination Part I: Part I will concentrate on understanding and using the computer programs.
Demonstration of proficiency will take the form of setting up a problem, making the calculations,
and writing up a detailed report.
Part II. 5p
The second part will be devoted to special topics in the area of chemical kinetics geared to the interests
of the class. Possible areas are:
- The Marcus theory of Electron Transfer Reactions
- Catalysis
- Markov Processes
- Kramers Theory.
Examination Part II: Part II will focus on special topics in chemical kinetics. Students will be encouraged to visit the
literature and report orally and in writing on selected subjects. In addition there will be an opportunity for
making an application of the computer programs learned in Part I.
Literature
"Chemical Kinetics and Dynamics", Steinfeld, Francisco, & Hase, Prentice Hall, 2nd Edition. The book can be ordered from Amazon or
similar book stores.
Supplementary material will be in the form of handouts and copies of key papers from the literature.
Schedule
First lecture: October 4, 2004, in Seminar Room 64119, Ångström Laboratory. Two Lectures/week. Part I: Oct-Dec 2004,
Part II: Mar-Apr 2005.
Download the
course announcement in pdf format
Application should be sent to Dennis Caldwell.
Further Information
Dennis Caldwell, Department of Quantum Chemistry
Uppsala University
E-mail: dennis.caldwell@kvac.uu.se
Phone: Off. 018-4716841; Home: 08-7554420
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