Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr

Guntram Rauhut and Peter Schwerdtfeger
Phys. Rev. A 103, 042819 – Published 22 April 2021
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Abstract

Relativistic four-component electronic structure calculations at the density functional level have been carried out to describe parity-violation (PV) energy shifts to the total electronic energy for the chiral molecule CHFClBr. An n-mode (n=3,4) expansion of the complete potential energy surface at the explicitly correlated coupled-cluster level has been used for the vibrational analysis of PV effects for CHFClBr and CDFClBr. The vibrational spectrum and corresponding absolute intensities for fundamental, overtone, and combination band transitions obtained from a variational configuration interaction treatment are in excellent agreement with experimental data and the most accurate so far obtained. The results show that a 3-mode expansion is sufficient for the vibrational analysis. The PV energy shifts for the fundamental, overtone, and combination bands are all in the mHz region. The data provided will be useful for future detection of PV in chiral molecules.

  • Received 9 March 2021
  • Accepted 8 April 2021

DOI:https://doi.org/10.1103/PhysRevA.103.042819

©2021 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Guntram Rauhut1,* and Peter Schwerdtfeger2,†

  • 1Institute for Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
  • 2Centre for Theoretical Chemistry and Physics, New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, 0745 Auckland, New Zealand

  • *rauhut@theochem.uni-stuttgart.de
  • peter.schwerdtfeger@gmail.com

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Issue

Vol. 103, Iss. 4 — April 2021

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