TY - JOUR

T1 - Relativistic Coupled-Cluster Calculations of Spectroscopic Properties of Copernicium and Flerovium Monoxides

AU - Kotov, Artem Arturovich

AU - Kozhedub, Yury S.

AU - Glazov, Dmitry A.

AU - Ilias, Miroslav

AU - Pershina, Valeriya

AU - Shabaev, Vladimir M.

PY - 2023

Y1 - 2023

N2 - Calculations of spectroscopic properties of the CnO and FlOmolecules are performed using ab initio all-electron 4c and2c-relativistic coupled-cluster approaches with single, double, and perturbative triple excitations. The corresponding calculation for HgO is also accomplished for comparisonwith the published data. The dependence of the results onthe parameters of the basis set and approximations used isinvestigated in detail. The overall relative uncertainties ofthe recommended values on the level of 1–2% are reached.The calculated spectroscopic constants are indicative of thefollowing trend in the reactivity of the oxides HgO > FlO> CnO. This is confirmed by the trend in the adsorptionenergies, Eads, of these molecules on the surfaces of gold,quartz, and Teflon. The predicted rather low Eads valuesfor the latter case should guarantee their delivery from therecoil chamber to the chemistry set up in gas-phase experiments.

AB - Calculations of spectroscopic properties of the CnO and FlOmolecules are performed using ab initio all-electron 4c and2c-relativistic coupled-cluster approaches with single, double, and perturbative triple excitations. The corresponding calculation for HgO is also accomplished for comparisonwith the published data. The dependence of the results onthe parameters of the basis set and approximations used isinvestigated in detail. The overall relative uncertainties ofthe recommended values on the level of 1–2% are reached.The calculated spectroscopic constants are indicative of thefollowing trend in the reactivity of the oxides HgO > FlO> CnO. This is confirmed by the trend in the adsorptionenergies, Eads, of these molecules on the surfaces of gold,quartz, and Teflon. The predicted rather low Eads valuesfor the latter case should guarantee their delivery from therecoil chamber to the chemistry set up in gas-phase experiments.

M3 - Article

VL - 24

JO - Chemphyschem : a European journal of chemical physics and physical chemistry

JF - Chemphyschem : a European journal of chemical physics and physical chemistry

SN - 1439-4235

M1 - 1439

ER -