Presentation 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 l’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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[hal-01974058] Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu$^{2+}$ complexes  (17/01/2019)  
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and present a detailed analysis of the extent to which truncated configuration interaction (CI) and coupled cluster (CC) theories succeed in predicing the excitation energies. We find that ligand-metal charge transfer (CT) single excitations play a crucial role in the correct determination of the properties of these systems, even though the CT processes first occur at fourth order in perturbation theory, and propose a suitable choice of minimal active space for describing these systems with multi-reference theories. CCSD energy differences agree very well with near full CI values even though the T1 diagnostics are large, which casts doubt on the usefulness of singles-amplitude based multi-reference diagnostics. CISD severely underestimates the excitation energies and the failure is a direct consequence of the size-inconsisency errors in CISD. Finally, we present reference values for the energy differences computed using explicitly correlated CCSD(T) and BCCD(T) theory.

[hal-01973244] Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond  (09/01/2019)  
[hal-01973147] Size-dependent proton localization in hydrated uracil clusters: A joint experimental and theoretical study  (16/01/2019)  
[hal-01965494] Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems  (09/01/2019)  
[tel-01963458] Étude théorique de l'anisotropie magnétique dans des complexes de métaux de transition : application à des complexes mono- et binucléaires de Ni(II) et Co(II)  (08/01/2019)