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Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of
Vincenzo Barone1, Rosario G Viglione
1Dipartimento di Chimica, Università di Napoli Federico II, via Cintia, 80126 Napoli, Italy. baronev@unina.it
Abstract:
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.
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