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- W2156554964 abstract "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 specific mixing of valence s(1/2) and p(1/2) 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." @default.
- W2156554964 created "2016-06-24" @default.
- W2156554964 creator A5010012965 @default.
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- W2156554964 date "2011-01-01" @default.
- W2156554964 modified "2023-09-30" @default.
- W2156554964 title "Analysis of parity violation in chiral molecules" @default.
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