Journal of Chemical Physics, Vol.117, No.16, 7426-7432, 2002
Breakdown of the singlet and triplet nature of electronic states of the superheavy element 114 dihydride (114H(2))
It is demonstrated that the superheavy element (114) forms a dihydride with electronic features that exhibit breakdown of the conventional singlet (X(1)A(1)) and triplet (B-3(1)) states due to large relativistic effects including spin-orbit effects. The (1)A(1) state is shown to undergo avoided crossing with the B-3(1)(A(1)) state and other states in the C-2v(2) double group. We have carried out relativistic complete active-space multiconfiguration interaction followed by multireference configuration interaction computations including spin-orbit effects that included several million configurations including 6d electron correlations for the electronic states of the superheavy element (114)H-2. The potential energy curves of both ground and excited states are computed including electron correlation and spin-orbit effects simultaneously. The curves exhibit unusual features from their traditional nonrelativistic counterparts: namely, (1)A(1), B-3(1), and B-1(1) states due to spin-orbit coupling. The spin-orbit effects are shown to destabilize (114)H-2 by almost 2.6 eV.