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Issue 3, 2011
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Analysis of parity violation in chiral molecules

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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.

Graphical abstract: Analysis of parity violation in chiral molecules

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Article information

12 Aug 2010
26 Nov 2010
First published
08 Dec 2010

Phys. Chem. Chem. Phys., 2011,13, 864-876
Article type

Analysis of parity violation in chiral molecules

R. Bast, A. Koers, A. S. P. Gomes, M. Iliaš, L. Visscher, P. Schwerdtfeger and T. Saue, Phys. Chem. Chem. Phys., 2011, 13, 864
DOI: 10.1039/C0CP01483D

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