Strong parity-violation effects induced by large-amplitude motions: A quantum-dynamics study of substituted chiral methanols

TL;DR

This study combines quantum dynamics and relativistic electronic structure theory to predict significantly enhanced parity-violation effects in substituted chiral methanols, revealing potential for larger observable PV frequency shifts.

Contribution

It introduces an integrated approach to accurately calculate large-amplitude-motion-induced parity-violation effects in chiral molecules, demonstrating substantial enhancements over traditional methods.

Findings

PV frequency shift for CFClBrOH is ~100 times larger than conventional modes

Maximum PV frequency shift of 3.2 Hz observed in CHBrIOH

Enhanced PV effects predicted using combined quantum dynamics and relativistic theory

Abstract

An enhanced mechanism is proposed for the large-amplitude-motion-induced parity-violating frequency by integrating the exact quantum dynamics method with the relativistic electronic structure theory. The torsional wavefunctions and PV frequency shifts are obtained by the exact quantum dynamics method. The potential energy curve and PV energy along the torsional coordinates are calculated using the extended atomic mean-field two-component Hamiltonian. The predicted PV frequency shift for the torsional transition of CFClBrOH is approximately 100 times larger than that of the conventional C-F stretching mode of CHFClBr. The maximum PV frequency shift (3.2 Hz) is obtained in the CHBrIOH molecule.