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