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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., J. Chem. Phys., 2023, 159, 114307). The intersection of these properties in this molecular ion places the first observation of parity violation in chiral molecules within reach. [ABSTRACT FROM AUTHOR]

The effects of parity violation (PV) on the vibrational transitions of chiral uranium compounds of the type N≡UXYZ and N≡UHXY (X, Y, Z = F, Cl, Br, I) are analysed by means of exact two-component relativistic (X2C) Hartree–Fock and density functional calculations using NUFClI and NUHFI as representative examples. The PV contributions to the vibrational transitions were found to be in the Hz range, larger than for any of the earlier proposed chiral molecules. Thus, these systems are very promising candidates for future experimental PV measurements. A detailed comparison of the N≡UHFI and the N≡WHFI homologues reveals that subtle electronic structure effects, rather than exclusively a simple Z5 scaling law, are the cause of the strong enhancement in PV contributions of the chiral uranium molecules. [ABSTRACT FROM AUTHOR]

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., J. Chem. Phys., 2023, 159, 114307). The intersection of these properties in this molecular ion places the first observation of parity violation in chiral molecules within reach. [ABSTRACT FROM AUTHOR]

Correction for ‘Strong enhancement of parity violation effects in chiral uranium compounds’ by Michael Wormit et al., Phys. Chem. Chem. Phys., 2014, 16, 17043–17051. [ABSTRACT FROM AUTHOR]

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. , J. Chem. Phys. , 2023, 159 , 114307). The intersection of these properties in this molecular ion places the first observation of parity violation in chiral molecules within reach.