Parity-Violating Energy Shift of Glycine, Alanine, and Serine in the Zwitterionic Forms: Calculation Using HFO-NG Basis Sets

The parity-violating energy shift, Epv, was calculated for glycine, alanine, and serine using the HFO-5G and -6G minimal basis sets, which were determined so as to well reproduce the behavior of an atomic orbital near the nucleus. A clear basis set dependence was observed in both the sign and magnitude of Epv. For the zwitterionic form of glycine, the HFO-5G and -6G calculations gave an Epv similar to that obtained by the (14,14/10) minimal basis set. For the most stable conformation of l-alanine, these basis set gave a negative Epv, indicating that l-alanine is more stable than d-alanine, while the split-valence basis sets gave positive values. It was shown that l-serine is lower in energy than d-serine due to the parity-violating interaction for almost the entire range of the C–C rotation angle.