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Molecular modeling of the interaction of halogenated molecules with the ice surface
Davos Atmosphere and Cryosphere Assembly DACA-13 Davos, Davos, 08-07-2013, 08-07-2013 -
Ab initio study of small molecules: two case studies
Extended workshop, Theory of Gas Phase Scattering and Reactivity for Astrophysics, Garching, 23-11-2015, 23-11-2015 -
Dynamics of the nitrate anion at the surface of ice
EMLG - JMLG annual meeting 2013, Lille, 09-09-2013, 09-09-2013 -
Etude théorique de la réactivité du chlore radicalaire avec les particules d’acides gras
JTMS17 "Journées Théorie, Modélisation et Simulation 2017", Paris, 01-06-2017, 01-06-2017Autre communication scientifique (congrès sans actes - poster - séminaire...) -
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 -
Calculating NMR shieldings and indirect spin-spin couplings of heavy element species in solution with relativistic molecular ab initio approaches
Réunion RMN Grand Bassin Parisien, Villeneuve d'Ascq, 20-11-2018, 20-11-2018 -
Theoretical study of the reactivity of chlorine radical with fatty acid particles
International Conference on Aerosol Cycle – Sources, Aging, Sinks, Impacts, Lille, 21-03-2017, 21-03-2017Autre communication scientifique (congrès sans actes - poster - séminaire...) -
Spectroscopy of heavy elements species in the condensed phase: a theoretical perspective
Physicochemical Colloquium, Braunschweig, 15-11-2016, 15-11-2016 -
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...)