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Eduardus

Publications and source records attributed to Eduardus.

4 recordsLinked to original sources

Parity violation effects in helical osmocene: theoretical analysis and experimental prospects

We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A number of promising transitions within the spectral window of currently available sub-Hz metrology-grade lasers are identified, exhibiting high intensities and parity violation shifts of up to 7 Hz. We discuss the prospects for the synthesis of this compound and for subsequent ultra-precise mid-IR spectroscopy towards the first detection of parity violation in a chiral molecule.

physics.chem-ph

Chiral Pt(Me-BPCH): Synthesis and theoretical investigation of parity violation sensitivity

A complex of platinum and the tetra-coordinate chelating ligand, R,R'-6,6'-dimethyl-N,N'-bis(2'-pyridine-carboxamide)-1-cyclohexane (Me-BPCH) is investigated as a potential candidate for measurement of parity violation (PV) in chiral molecules. The synthesis of Pt(Me-BPCH) is presented alongside computational investigation of PV sensitivity in its vibrational spectrum. Pt(Me-BPCH) is compared to other two derivatives of this complex, Au(Me-BPCH) and Pt(CF$_3$-BPCH) in terms of their PV response and suitability for measurement. We identify the most promising vibrational transitions based on their enhanced PV effects and practical experimental considerations and analyze the relationship between the vibrational structure and the corresponding PV sensitivity for all three molecules.

physics.chem-ph

Large Vibrationally Induced Parity Violation Effects in CHDBrI$^+$ $-$ A Promising Candidate for Future Experiments

The isotopically chiral molecular ion CHDBrI$^+$ is identified as an exceptionally promising candidate for the detection of parity violation in vibrational transitions. The largest predicted parity-violating frequency shift reaches 1.8 Hz for the hydrogen wagging mode which has a sub-Hz natural line width and its vibrational frequency auspiciously lies in the available laser range. In stark contrast to this result, the parent neutral molecule is two orders of magnitude less sensitive to parity violation. The origin of this effect is analyzed and explained. Precision vibrational spectroscopy of CHDBrI$^+$ is feasible as it is amenable to preparation at internally low temperatures and resistant to predissociation, promoting long interrogation times (Landau et al.). The intersection of these properties in this molecular ion places the first observation of parity violation in chiral molecules within reach.

physics.chem-ph

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

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 \textit{ab initio} calculations. We find that organo-metallic species have a 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.

physics.atom-ph