Analysis of parity violation in chiral molecules

文献情報

出版日 2010-12-08

DOI 10.1039/C0CP01483D

インパクトファクター 3.676

著者

Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger, Trond Saue

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要旨

In order to guide the experimental search for parity violation in molecular systems, in part motivated by the possible link to biomolecular homochirality, we present a detailed analysis in a relativistic framework of the mechanism behind the tiny energy difference between enantiomers induced by the weak force. A decomposition of the molecular expectation value into atomic contributions reveals that the effect can be thought of as arising from a specificmixing of valence s1/2 and p1/2 orbitals on a single center induced by a chiral molecular field. The intra-atomic nature of the effect is further illustrated by visualization of the electron chirality density and suggests that a simple model for parity violation in molecules may be constructed by combining pre-calculated atomic quantities with simple bonding models. A 2-component relativistic computational procedure is proposed which bridges the relativistic and non-relativistic approaches to the calculation of parity violation in chiral molecules and allows us to explore the single-center theorem in a variational setting.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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