Spectroscopy is one of the central pillars of chemistry, providing essential information on the reactants, products and critically, intermediates, involved in every chemical reaction studied. In this module, we discuss applications of spectroscopy across a very broad range of fields with a particular emphasis on interfacial and atmospheric processes where Cardiff has particular expertise. The module describes some aspects of the cutting edge of research being undertaken in the School and discusses the unique tools being exploited at Cardiff to investigate these areas.

• use properties of electronic potential energy surfaces to explain dynamical outcomes of chemical reactions
• be able to describe and understand basic scenarios in which the Born-Oppenheimer approximation breaks down, and how that effects reaction outcomes
• be able to detail several experimental techniques for probing gas phase spectroscopy and reaction dynamics
• appreciate the fundamental principles of interface spectroscopy & microscopy
• describe surface structures and discuss methods of determining them
• interpret data acquired from a range of surface sensitive spectroscopies and microscopies
• understand how synchrotron radiation is generated and the significance of using tuneable wavelengths of light from the synchrotron.
• understand various enhanced mechanisms of Raman spectroscopy applied to adsorbates.
• know the surface selection rules and their uses.

The module will be delivered in 10 two-hour lectures, supplemented by 4 one-hour class tutorials.

Please see Learning Outcomes.

The module is summatively assessed via in course assessments.

There is no examination for this module.

Gas phase spectroscopy and dynamics

• Potential energy surfaces governing the outcomes of ground state reaction dynamics
  • To and from the Polanyi rules
• Potential energy surfaces governing the outcomes of excited state dynamics
  • Beyond the Born-Oppenheimer approximation
• Spectroscopic probes for gas phase chemical reaction dynamics
  • The advantages offered by the simplicity of gas phase measurements
  • Advanced spectroscopic techniques for state-selective chemical detection
  • Increasing the complexity to reduce the uncertainty
• Extensions to the solution phase and beyond…
  • Can we extend what we know into more complex environments?

Fundamental principles of interface spectroscopy and microscopy

• Fundamental limitations of spectroscopy at interfaces and methods of addressing them
• Advanced experimental methods for exploring interface science
• Surface structures and conventions for describing them
• Experimental methods for exploring surface structure
• The unique advantages and applications of synchrotron light sources for probing interface environments
• EXAFS, and real-time “operando” measurements applied to metallic and oxide catalytic surfaces in situ

Vibrational spectroscopy at surfaces and interfaces

• Fundamentals of Raman spectroscopy, including its advantages for probing heterogeneous catalytic processes
• Enhanced Raman Spectroscopy for overcoming conventional limitations, including resonance-enhanced, surface-enhanced and tip-enhanced Raman spectroscopies
• Case studies of Raman spectroscopy in heterogeneous catalysis: collection of in situ data; mechanistic studies; restructuring phenomena; probing aqueous phase chemistry