Parity-violating energy shift of glycine, alanine, and serine in the zwitterionic forms: Calculation using HFO-NG basis sets.
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概要
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The parity-violating energy shift, <I>E</I><SUB>pv</SUB>, 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 <I>E</I><SUB>pv</SUB>. For the zwitterionic form of glycine, the HFO-5G and -6G calculations gave an <I>E</I><SUB>pv</SUB> 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 <I>E</I><SUB>pv</SUB>, 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.
- 公益社団法人 日本化学会の論文
著者
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Kikuchi Osamu
Department Of Anesthesia Kitano Hospital The Tazuke Kofukai Medical Research Institute
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Wang Hui
Department of Anatomy and Neurobiology, School of Basic Medical Science, Central South University
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Wang Hui
Department of Chemistry, University of Tsukuba
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