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Présentation du LCPQ
Le LCPQ (UMR 5626, Laboratoire de Chimie et Physique Quantique) est un laboratoire de recherche localisé sur le campus de l'Université Paul Sabatier de Toulouse. Il regroupe des chercheurs dont les activités couvrent plusieurs domaines de la Chimie Théorique -essentiellement quantique- et de la Physique Moléculaire Théorique.
Le LCPQ est membre de la Fédération de recherche FeRMI (Fédération de recherche Matière et Interactions - FR2051), anciennement IRSAMC (Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes)..
Avant 2007 =>, voir le Laboratoire de Physique Quantique HAL-LPQ.
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Most low-mass stars form in stellar clusters that also contain massive stars, which are sources of far-ultraviolet (FUV) radiation. Theoretical models predict that this FUV radiation produces photodissociation regions (PDRs) on the surfaces of protoplanetary disks around low-mass stars, which affects planet formation within the disks. We report James Webb Space Telescope and Atacama Large Millimeter Array observations of a FUV-irradiated protoplanetary disk in the Orion Nebula. Emission lines are detected from the PDR; modeling their kinematics and excitation allowed us to constrain the physical conditions within the gas. We quantified the mass-loss rate induced by the FUV irradiation and found that it is sufficient to remove gas from the disk in less than a million years. This is rapid enough to affect giant planet formation in the disk.
We systematically study a set of strongly polar heteronuclear diatomic molecules composed of laser-coolable atoms for their suitability as sensitive probes of new charge-parity violation in the hadron sector of matter. Using relativistic general-excitation-rank configuration-interaction theory we single out the molecule francium-silver (FrAg) as the most promising system in this set and calculate its nuclear Schiff-moment interaction constant to WFrAgSM(Fr)=30168±2504a.u. for the target nucleus Fr. Our work includes the development of system-tailored atomic Gaussian basis sets for the target atom in each respective molecule.
Atrazine is one of the most widely used herbicide molecules in the triazine family. Despite its interdiction in the European Union in 2004, atrazine and its main degradation products remain among the most frequently found molecules in freshwater reservoirs in many European Union countries. Our study aims in obtaining insight into the desorption process of atrazine from the main soil absorbent material: clay. Constrained Molecular Dynamics simulations within the Density Functional Theory framework allow us to obtain a free energy desorption profile of atrazine from a Ca2+-montmorillonite surface. The results are interpreted in terms of atrazine inclination to the clay surface and moreover, in terms of hydration states of the cations present in the clay interlayer as well as the hydration state of the atrazine. The desorption mechanism is driven by atrazine alkyl groups and their sizes because of dispersion stabilizing effects. The highest barrier corresponds to the loss of the isopropyl interaction with the surface.
We performed several types of ab initio calculations, from Hartree-Fock to Complete-Active-Space second-order perturbation theory and Coupled Cluster, on compact clusters of stoichiometry XY, where X and Y are atoms belonging to the second row of the periodic table. More precisely, we considered the “cubic” structures of three isoelectronic groups, having a total of 48, 52, and 56-electrons, respectively. Notice that the highly symmetric cubic clusters of type X are characterized by an symmetry group, while the XY structures, with XY, have at most a symmetry. Binding energies and wave function analysis of these clusters have been performed, in order to investigate the nature, and the electron delocalization of these systems and establish a comparison between them. To this purpose, we also computed the Total-Position Spread tensor for each structure, a quantity which is related to the multi-reference nature of a system wave function.