Publication

Strong enhancement of parity violation effects in chiral uranium compounds

Wormit, M., Olejniczak, M., Deppenmeier, A-L., Borschevsky, A., Saue, T. & Schwerdtfeger, P., 28-Aug-2014, In : PPCP : Physical Chemistry Chemical Physics. 16, 32, p. 17043-17051 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

  • Michael Wormit
  • Malgorzata Olejniczak
  • Anna-Lena Deppenmeier
  • Anastasia Borschevsky
  • Trond Saue
  • Peter Schwerdtfeger

The effects of parity violation (PV) on the vibrational transitions of chiral uranium compounds of the type N equivalent to UXYZ and N equivalent to UHXY (X, Y, Z = F, Cl, Br, I) are analysed by means of exact two-component relativistic (X2C) Hartree-Fock and density functional calculations using NUFCII and NUHFI as representative examples. The PV contributions to the vibrational transitions were found to be in the Hz range, larger than for any of the earlier proposed chiral molecules. Thus, these systems are very promising candidates for future experimental PV measurements. A detailed comparison of the N equivalent to UHFI and the N equivalent to WHFI homologues reveals that subtle electronic structure effects, rather than exclusively a simple Z(5) scaling law, are the cause of the strong enhancement in PV contributions of the chiral uranium molecules.

Original languageEnglish
Pages (from-to)17043-17051
Number of pages9
JournalPPCP : Physical Chemistry Chemical Physics
Volume16
Issue number32
Publication statusPublished - 28-Aug-2014
Externally publishedYes

    Keywords

  • GAUSSIAN-BASIS SETS, CORRELATED MOLECULAR CALCULATIONS, WEAK NEUTRAL CURRENTS, ZETA BASIS-SETS, ENERGY DIFFERENCE, VIBRATIONAL-SPECTRUM, LASER SPECTROSCOPY, ATOMIC PHYSICS, TRIPLE-ZETA, RESOLUTION

ID: 28590449