Non-Adiabatic Processes at the Gas-Solid Interface

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• S. Holloway, Department of Chemistry, The University of Liverpool
• Thursday 02 November 2006, 16:00-17:00
• Mott Seminar Room, Cavendish Laboratory, Department of Physics.

If you have a question about this talk, please contact Stephen Walley.

For many years, a huge effort in theoretical surface science has been directed towards understanding the processes of making and breaking 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 pathways to open up new avenues for the control of surface chemical reactions. Most of the current theoretical work in surface reactivity uses ab initio 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 configuration. However, recent experimental results have clearly demonstrated the significant role of electronic excitations in a wide variety of surface reactions. 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 methods that have been developed and indicate when they may and may not be used in the context of interfacial processes.

This talk is part of the Physics and Chemistry of Solids Group series.

This talk is included in these lists:

• All Cavendish Laboratory Seminars
• All Talks (aka the CURE list)
• Centre for Health Leadership and Enterprise
• Featured lists
• ME Seminar
• Mott Seminar Room, Cavendish Laboratory, Department of Physics
• Neurons, Fake News, DNA and your iPhone: The Mathematics of Information
• Physics and Chemistry of Solids Group
• School of Physical Sciences
• Thin Film Magnetic Talks

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