17-22 July 2022
Royal Conservatory of Music, Toronto
America/Toronto timezone

On the prospects of optical cycling in diatomic cations: Effects of transition metals, spin-orbit couplings, and multiple bonds

18 Jul 2022, 17:00
1h 30m
Hart House (Hart House)

Hart House

Hart House

7 Hart House Cir, Toronto, ON M5S 3H3
Poster presentation Structure and properties of atoms, ions, and molecules Poster session


Molecules with optical cycling centers (OCCs) are highly desirable in the context
of fundamental studies as well as applications (e.g., quantum computing) because they can be effectively cooled to very low temperatures by repeated absorption and emission (hence, cycling). Charged species offer additional advantages for experimental control and manipulation. We present a systematic computational study of a series of diatomic radical-cations made of a d-block metal and a p-block ligand, that are isoelectronic (in their valence shell) to the successfully laser-cooled neutral molecules. Using high-level electronic structure methods, we characterize state and transition properties of low-lying electronic states and compute Franck-Condon factors. The computed branching ratios and radiative lifetimes reveal that the electronic transitions analogous to those successfully used in the laser cooling of neutral molecules are less than optimal in the cations. We propose alternative transitions suitable for optical cycling and highlight trends that could assist future designs of OCCs in charged or neutral molecules.

Presenter name Pawel Wojcik

Primary authors

Pawel Wojcik (USC) Prof. Eric Hudson (Department of Physics and Astronomy, University of California Los Angeles) Prof. Anna Krylov (Department of Chemistry, University of Southern California)

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