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SUMMARY:Dummy talk on Exchange Potentials and Dispersion Forces - Dr Timot
 hy K Dickens.  Department of Chemistry\, University of Cambridge.
DTSTART:20091010T100000Z
DTEND:20091010T110000Z
UID:TALK19521@talks.cam.ac.uk
CONTACT:Dr Timothy Dickens
DESCRIPTION:To view the speakers personal website please go to:\nhttp://ww
 w.ch.cam.ac.uk/staff/tkd.html\n\nTo book slot to meet the speaker please g
 o to:\nhttp://www.doodle.com/hcaqxpu7zu63nu59\n\nThis talk shows how atom-
 atom non-bonded interactions can be calculated from first principles in te
 rms of exchange (repulsion) and dispersion (induced dipole - induced dipol
 e interactions).  A simple semi empirical equation is then applied to the 
 overall energy profile.  The accuracy of the potential is then demonstrate
 d by calculating the sublimation energy of hydrocarbon molecular crystals 
 and comparing these with observation.  Excellent coloration is then observ
 ed.  Further improvements to the potential are proposed.  The potential is
  then used with great sucess to predict the barriers to rotation about a s
 ingle bond for a range of hydrocarbons.  
LOCATION:Department of Chemistry\, Lensfield Road\, University of Cambridg
 e\, CB2 1EW
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