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A consistent molecular model to predict the behavior of early tetravalent actinides in aqueous solution: from thorium to plutonium
JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Paris, 01-06-2017, 01-06-2017 -
Preparation, stabilization, spectroscopic, computational studies of tetravalent protactinium in aqueous solution
Actinides 2013, Karlsruhe, 21-07-2013, 21-07-2013Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Caractérisation des Radioéléments par Modélisation Moléculaire
COLLOQUE MÉTALLO-MIX -- Les éléments métalliques : un trait d’union entre les sciences, Paris, 03-10-2019, 03-10-2019 -
Impact of temperature on the complexation of Eu(III) and Cm(III) with aqueous phosphates
17th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere, Kyoto, 15-09-2019, 15-09-2019Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions
Journal of Physical Chemistry A, American Chemical Society, 20-01-2016, 120, 606-614Compte-rendu et recension critique d'ouvrage -
Thermodynamic properties of some ruthenium gaseous species
Congrès de la Société Chimique de France 2015, Lille, 04-07-2015, 01-07-2015Communication dans un congrès avec actes -
Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution
Advanced Techniques in Actinide Spectroscopy (ATAS), Dresden, 05-11-2012, 05-11-2012Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Electronic Excited States in Lanthanide and Actinide Molecules
The Computation of Electronic Excited States: molecules, aggregates, nanoclusters,nanoparticles, polymers and solids international summer school, San Sebastián, 31-08-2015, 31-08-2015 -
Methods based on the coupled cluster ansatz and employing four-component Hamiltonians are particularly appealing in treating the electronic structure of molecules containing heavy centers, due to their ecient treatment of electron correlation and spin-orbit coupling (SOC) [1] on the same footing, up to and including the superheavy elements, as well as to serve as benchmark to more approximate relativistic Hamiltonians, notably those where SOC is treated more approximately (see for instance [2] and references therein).In this contribution we discuss our recent implementation [3] in the Dirac program [4] of the equation of motion coupled cluster method for excitation energies (EOM-EE-CCSD), single electron attachment (EOM-EA-CCSD) and single electron detachment (EOM-IPCCSD). We showcase the method by addressing the determination of the low-lying statesof oxide radicals of group 17 elements (XO, X = Cl, Br, I, At, Ts), the excited and ionized states of the PuO<sub>2</sub> molecule in the gas phase [5], as well as the ionization energies of halide ions in water droplets [6]. In the latter case, we use the frozen density embedding approach to combine EOM-IP-CCSD (for the halogens) and the SAOP model potential (for the water molecules) to determine the ionization energies for the complete halide droplet system, while sampling different nuclear configurations with snapshots obtained from classical molecular dynamics simulations with polarizable force fields [7].This work has been supported by the French national agency for research, contract ANR-11-LABX-0005 chemical and physical properties of the atmosphere (CaPPA).<b>References</b>1. T. Fleig, Chem. Phys., 2 (2012) 395 ; T. Saue, ChemPhysChem, 12 (2011) 30772. E. Epifanovsky et al, J. Phys. Chem., 143 (2015) 064102 ; Z. Cao, Z. Li, F. Wang,W. Liu, Phys. Chem. Chem. Phys., 19 (2017) 3713 ; L. Cheng, F. Wang, J. F. Stanton,J. Gauss, J. Phys. Chem., 148 (2018) 0441083. A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, J. Phys. Chem., 149 (2018) 1741134. http://diracprogram.org5. S. Kervazo, F. Real, F. Virot, A. S. P. Gomes, V. Vallet arXiv:1906.03157 (2019)6. Y. Bouchafra, A. Shee, F. Real, V. Vallet, A. S. P. Gomes Phys. Rev. Lett., 121 (2018)2660017. F. Real et al, J. Chem. Phys., 144, (2016) 124513
ISTCP 2019 - 10th Triennial Congress of the International Society for Theoretical Chemical Physics, Tromsø, 11-07-2019, 11-07-2019 -
Relativistic Correlated Methods for Predictions of Volatile Plutonium Thermodynamic Properties
Computation and Understanding in Quantum Molecular Science, Toulouse, 03-09-2019, 26-06-2019