University of Cambridge > Talks.cam > tkd25's list > Dummy talk on Exchange Potentials and Dispersion Forces

Dummy talk on Exchange Potentials and Dispersion Forces

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If you have a question about this talk, please contact Dr Timothy Dickens.

To view the speakers personal website please go to: http://www.ch.cam.ac.uk/staff/tkd.html

To book slot to meet the speaker please go to: http://www.doodle.com/hcaqxpu7zu63nu59

This talk shows how atom-atom non-bonded interactions can be calculated from first principles in terms of exchange (repulsion) and dispersion (induced dipole – induced dipole interactions). A simple semi empirical equation is then applied to the overall energy profile. The accuracy of the potential is then demonstrated by calculating the sublimation energy of hydrocarbon molecular crystals and comparing these with observation. Excellent coloration is then observed. Further improvements to the potential are proposed. The potential is then used with great sucess to predict the barriers to rotation about a single bond for a range of hydrocarbons.

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