BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Non-Adiabatic Processes at the Gas-Solid Interface - S. Holloway\,
  Department of Chemistry\, The University of Liverpool
DTSTART:20061102T160000Z
DTEND:20061102T170000Z
UID:TALK5415@talks.cam.ac.uk
CONTACT:Stephen Walley
DESCRIPTION:For many years\, a huge effort in theoretical surface science 
 has been directed towards understanding the processes of making and breaki
 ng bonds at surfaces.  The aim is not only to be able to predict reaction 
 mechanisms and pathways\, but also to understand how to manipulate these p
 athways to open up new avenues for the control of surface chemical reactio
 ns.  Most of the current theoretical work in surface reactivity uses ab in
 itio electronic structure calculations based on density functional theory 
 (DFT). Underlying these calculations is the Born-Oppenheimer approximation
 \, in which the electrons always remain in their ground state configuratio
 n. However\, recent experimental results have clearly demonstrated the sig
 nificant role of electronic excitations in a wide variety of surface react
 ions.  Standard DFT approaches are clearly inadequate here\, but there has
 \, to date\, been remarkably little progress in developing methods that go
  beyond the Born-Oppenheimer approximation. In this talk\, I will present 
 results for the calculation of energy dissipation for molecules and atoms 
 as they adsorb and desorb from surfaces. I will discuss in detail the meth
 ods that have been developed and indicate when they may and may not be use
 d in the context of interfacial processes.
LOCATION:Mott Seminar Room\, Cavendish Laboratory\, Department of Physics
END:VEVENT
END:VCALENDAR