Titre :

Analysis of parity violation in chiral molecules.

Auteur(s) :

Bast, Radovan [Auteur]
Groupe THEO (LCPQ) [GMO]
Koers, Anton [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Iliaš, Miroslav [Auteur]
Visscher, Lucas [Auteur]
Schwerdtfeger, Peter [Auteur]
Saue, Trond [Auteur]
Groupe THEO (LCPQ) [GMO]

Titre de la revue :

Physical Chemistry Chemical Physics

Pagination :

864-876

Éditeur :

Royal Society of Chemistry

Date de publication :

2011

ISSN :

1463-9076

Mot(s)-clé(s) en anglais :

LASER SPECTROSCOPY
ENANTIOMERIC MOLECULES
BIOMOLECULAR HOMOCHIRALITY
ELECTROWEAK INTERACTIONS
WEAK-INTERACTIONS
AB-INITIO CALCULATION
NONCONSERVING ENERGY DIFFERENCE
DENSITY-FUNCTIONAL THEORY
MIRROR-IMAGE MOLECULES
NMR PARAMETERS

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

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 ...
Lire la suite >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.Lire moins >

Langue :

Anglais

Vulgarisation :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL