Physical Chemistry Seminar: Nuclear quantum effects in atomic and molecular clusters

Zoom: https://tau-ac-il.zoom.us/j/88243607294?pwd=ckxQNE5LTjVRWEtjR3ZVYXI3R0owdz09

Abstract:

I will review some of our results on nuclear and isotope effects in atomic and molecular clusters using approximate as well as numerically exact methods. One of the systems involves Lennard-Jones (LJ) clusters, which are commonly used to model atomic rare gas clusters as well as some molecular clusters. As such, the LJ clusters represent a convenient model to study the nuclear quantum effects as a function of the de Boer quantum parameter Λ, which depends on both the atomic/molecular mass and the strength of the interatomic/intermolecular interaction. One of the interesting phenomena observed in these systems involves quantum-mechanically induced structural or phase transformations.

If time allows computational results on other types of clusters with prominent nuclear quantum effects will also be discussed.
 

Seminar Organizers: Prof. Haim Diamant & Dr. Shlomi Reuveni