We report the first results of relativistic correlation calculation of the spectroscopic properties for the ground state of E112H and its cation in which spin-orbit interaction is taken into account non-perturbatively. Studying the properties of E112 (eka-Hg) is required for chemical identification of its long-lived isotope, $^{ 283}$112. It is shown that appropriate accounting for spin-orbit effects leads to dramatic impact on the properties of E112H whereas they are not so important for E112H$^+$. The calculated equilibrium distance, $R_e^{ calc}=1.662$ A, in E112H is notably smaller than $R_e^{ expt}=(1.738\pm0.003)$ A and $R_e^{ calc}=1.738$ A in HgH, whereas the dissociation energy, $D_e^{ calc}=0.42$ eV, in E112H is close to $D_e^{ expt}=0.46$ eV and $D_e^{ calc}=0.41$ eV in HgH. These data are quite different from $R_e^{ NH}=1.829$ A and $D_e^{ NH}=0.06$ eV obtained for E112H within the scalar-relativistic Douglas-Kroll approximation [Nakajima and Hirao, Chem. Phys. Lett., 329, 511 (2000)]. Our results indicate that E112 should not be expected to be "more inert" than Hg in opposite to the results by other authors.
Categories: physics.chem-ph physics.comp-ph