Title :

Analysis of parity violation in chiral molecules.

Author(s) :

Bast, Radovan [Auteur]
Groupe Méthodes et outils de la chimie quantique (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 Méthodes et outils de la chimie quantique (LCPQ) [GMO]

Journal title :

Physical Chemistry Chemical Physics

Pages :

864-876

Publisher :

Royal Society of Chemistry

Publication date :

2011

ISSN :

1463-9076

English keyword(s) :

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

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

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

Source :

Harvested from HAL