July 20-21: NSF Workshop in Santiago de Compostela

From July 20-21, I had the privelege of travelling to the beautiful historic town of Santiago de Compostela, which is the capital of the Galician province located in northwest Spain. Here’s a picture of the cathedral in Santiago. Legend has it that the bones of Jesus’ brother, St. James (San Tiago), are buried within.

I was invited to give a talk on non-adiabatic transition state theory (NA-TST). In addition to meeting up again with my collaborators in Santiago, I was also able to hear talks from some other experts in the field of theoretical chemistry that I’ve never met before – John Tully, Bill Hase, Theresa Windus, and Bruce Garret.

What is NA-TST? Whereas conventional transition state theory is only appropriate for describing ensemble averaged molecular motion on a single electronic surface, NA-TST  allows us to model the rates at which molecules hop from surface to surface. Whereas conventional TST relies on some definition of a transition state – i.e., a dynamical bottleneck in phase space – NA-TST relies on a definition of a minimum energy crossing point (MECP) between two surfaces.

I’ll be posting some code that Jeremy Harvey and myself have written for locating non-adiabatic ‘transition states’, and performing the subsequent vibrational analysis required to calculate rate coefficients. So stay tuned. I’ve recently added a microcanonical version of NA-TST to MESMER.

Here’s the conference picture.

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