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Location: tba

There are many processes in chemistry, physics or materials science in which nuclear degrees of freedom cannot be treated using the laws of classical mechanics. This is especially the case for processes involving light nuclei such as proton or H-atom transfer reactions where reaction rates are significantly affected by tunnelling effects. The course will introduce nuclear quantum effects (NQEs) from a theoretical and an experimental perspective. Static quantum chemistry methods are introduced, which consider NQEs of hydrogen isotopes on minima structures and reaction barriers, e.g., large-curvature tunnelling methods. A hands-on tutorial will complement the course.

Tuesday, 2022-09-13

9am – 12pm
Lecture 1: Basics of quantum mechanics
Lecture 2: Zero-point energy and isotope effects

afternoon
Lecture 3: Kinetic quantum effects
Lecture 4: Computational approaches for NQEs

Wednesday, 2022-09-14

9am – 12pm
Lecture 5: Tunneling
Lecture 6: Experimental measurement of NQEs

afternoon
Hands-on tutorial (ADF)

 

Lecturers: Agnieszka Kuc, Thomas Heine, Ralf Tonner-Zech