Chiral molecule candidates for trapped ion spectroscopy by ab initio calculations: From state preparation to parity violation

Arie Landau, Eduardus, Doron Behar, Eliana Ruth Wallach, Lukáš F Pašteka, Shirin Faraji, Anastasia Borschevsky, Yuval Shagam

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)
11 Downloads (Pure)


Parity non-conservation (PNC) due to the weak interaction is predicted to give rise to enantiomer dependent vibrational constants in chiral molecules, but the phenomenon has so far eluded experimental observation. The enhanced sensitivity of molecules to physics beyond the Standard Model (BSM) has led to substantial advances in molecular precision spectroscopy, and these may be applied to PNC searches as well. Specifically, trapped molecular ion experiments leverage the universality of trapping charged particles to optimize the molecular ion species studied toward BSM searches, but in searches for PNC, only a few chiral molecular ion candidates have been proposed so far. Importantly, viable candidates need to be internally cold, and their internal state populations should be detectable with high quantum efficiency. To this end, we focus on molecular ions that can be created by near threshold resonant two-photon ionization and detected via state-selective photo-dissociation. Such candidates need to be stable in both charged and neutral chiral versions to be amenable to these methods. Here, we present a collection of suitable chiral molecular ion candidates we have found, including CHDBrI+ and CHCaBrI+, that fulfill these conditions according to our ab initio calculations. We find that organo-metallic species have low ionization energy as neutrals and relatively high dissociation thresholds. Finally, we compute the magnitude of the PNC values for vibrational transitions for some of these candidates. An experimental demonstration of state preparation and readout for these candidates will be an important milestone toward measuring PNC in chiral molecules for the first time.

Original languageEnglish
Article number114307
JournalThe Journal of Chemical Physics
Issue number11
Publication statusPublished - 21-Sept-2023

Cite this