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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 -
Modélisation moléculaire pour les radioéléments de la phase gazeuse à la phase solvatée
25ème Congrès Général de la Société Française de Physique, Nantes, 08-07-2019, 08-07-2019 -
Exploring excited state potential energy profile and luminescence properties of uranyl complexes by TRLFS and ab initio methods
49èmes Journées des Actinides (JdA-2019), Erice, 14-04-2019, 14-04-2019 -
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 -
Probing the bonding in dimers of tetravalent Cerium and actinide homologues
255th ACS National Meeting, New Orleans, 18-03-2018, 18-03-2018 -
Combined experimental and theoretical investigations of the heavy highlight electromobility. (I- and At-)
Les XIIIèmes Journées Nationales de Radiochimie, Nantes, 04-10-2012, 04-10-2012Autre communication scientifique (congrès sans actes - poster - séminaire...) -
A consistent molecular model to predict the behavior of tetravalent actinides from thorium to berkelium
4th International Workshop on Advanced Techniques in Actinide Spectroscopy, Nice, 06-11-2018, 06-11-2018Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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...) -
Predicting solvent effects on the photoelectron spectra of halide ions with WFT-in-DFT embedding
1res Journées Scientifiques du GDR 2035 SolvATE, Nancy, 16-05-2018, 16-05-2018 -
Solvent effects on NMR shielding of MoO<sub>4</sub><sup>2-</sup> via relativistic Frozen Density Embedding
1res Journées Scientifiques du GDR 2035 SolvATE, Nancy, 16-05-2018, 16-05-2018