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

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 parity-violating (PV) frequency shifts are obtained by using 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 ∼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.