Theoretical analysis of parity-violating energy differences between the enantiomers of chiral molecules
Fully relativistic four-component electronic structure ab initio calculations including neutral current corrections are reported for a number of small chiral molecules that are of interest in the experimental search for differences in the vibrational spectra of the two enantiomers of handed molecules. The largest vibrational energy differences, of the order 0.2 Hz, are found in chiral methane derivatives which include an iodine substituent. The vibrational energy differences in CHBrClF are 7 and 2 mHz for the carbon-chlorine and carbon-fluorine stretching modes, respectively, which are 3 to 4 orders of magnitude smaller than the precision reported in recent experiments.
Laerdahl
JK
Department of Chemistry, University of Auckland, Private Bag 92019, Auckland, New Zealand.
Schwerdtfeger
P
Quiney
HM