Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules.
A general perturbative procedure for the computation of harmonic and anharmonic contributions to parity-violating vibrational shifts is introduced and applied to PHBrF and AsHBrF. The results point out the importance of both diagonal and off-diagonal anharmonic contributions and indicate that some parity-violating shift of AsHBrF approaches the resolution forecasted for next generation experiments. The proposed approach is sufficiently general and computationally effective to allow studies of similar and larger molecular systems.
Barone
Vincenzo
V
Dipartimento di Chimica, Università di Napoli Federico II, via Cintia, 80126 Napoli, Italy. baronev@unina.it
Viglione
Rosario G
RG