The ultimate goal of a molecular dynamical approach to chemical reaction dynamics is to be able to understand and calculate the rate of chemical reactions from first principles, i.e., given a specific interaction potential for the nuclear motion one should in principle be able to obtain the probabilities, cross sections and rate constants for fundamental elementary reaction processes by solving the equations of motion for the system. Much of the understanding of chemical reactivity at a molecular level has come about by using molecular dynamical methods (e.g. classical or quantum mechanics) or various statistical assumptions and models. This research area is a very active one, where the experimental and theoretical techniques for probing the systems at a molecular and/or time resolved molecular level are becoming more and more refined.
The participants will obtain an understanding of the molecular details of chemical reactions in the gas phase, on surfaces and in solutions and through the presented methods they will be able to calculate chemical rate constants. They will consider molecular processes ranging from simple energy transfer processes in the gas phase to solvent effects on reactions in liquids, from both small to large molecular systems. The participants will be exposed to the variety and richness within the field of molecular dynamics and they will observe the need for many different methods-from exact quantum mechanical descriptions of small systems to approximate statistical methods for large systems. The course will give them the necessary background for evaluating and potentially controlling (selection of laser pulses and reaction conditions) chemical reactivity.
Teachers: Professor M. Baer, Professor G. D. Billing, Assoc. Professor K. V. Mikkelsen and Professor M. A. Ratner.
Place: Hotel Gentofte, Gentoftegade 29, DK-2820, Gentofte.
Time: August 7 - 15, 1999.
Organizers: Professor Gert D. Billing and Assoc. Professor Kurt V. Mikkelsen, Kemisk Laboratorium 3, H. C. Ørsted Institute, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
Deadline for application: July 15, 1999.
Expected registration fee: 2000 DKR.
We have the following account number on KU to which the registration fee should be transferred:
Den Danske Bank, Frederiksborggade 11,
1360 København K.
Accountnumber: 3113 4115212125.
Please mark the payment with the project number: 56110.
Further information and registration: Gert D. Billing and Kurt V. Mikkelsen, Kemisk Laboratorium 3, H. C. Ørsted Institute, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark. Tel.: +45 35 32 02 52, Fax: +45 35 32 02 59, E-mail: email@example.com.
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