New Publication in JPCA!

We celebrate the publication of a new paper from Peter’s postdoc

Published as part of the Mark A. Johnson Festschrift special issue of the Journal of Physical Chemistry A, this paper was part of an ongoing project from Peter’s time at University of Oxford. This paper is a infrared photodissociation (IRPD) study of cationic NO and NO₂ clusters with additional NO molecules.

These clusters are often difficult to describe well computationally, and indeed we find that here. The open-shell nature of the NO molecule makes it a prime problem for DFT methods, however we find that despite this and the rich potential energy landscape (sometimes with 30+ structures lying within 0.3 eV of the lowest energy structure), our infrared spectra reasonably identify key motifs present. These include the formation of NO dimers and trimer structures that are then solvated by further NO molecules.

A challenging project and one where brute forcing a cluster search with the Kick³ algorithm (randomly orienting ligands around a core to generate starting guesses), quickly scales to the point where adequately sampling the number of conformers and also their constituents is incredibly time consuming.