2002/10/10 by K. Balasubramanian · 1 citation
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Atomic and Molecular Physics #Singlet state #Spin–orbit interaction #Excited state #Atomic physics #Physics #Spin (aerodynamics) #Relativistic quantum chemistry #Superheavy Elements #Electron #Coupling (piping) #Configuration interaction #Triplet state #Orbit (dynamics) #Chemistry #Quantum mechanics #Materials science
paper · doi:10.1063/1.1508371
openalex publication_date 2002/10/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/05/21
It is demonstrated that the superheavy element (114) forms a dihydride with electronic features that exhibit breakdown of the conventional singlet (X1A1) and triplet (3B1) states due to large relativistic effects including spin–orbit effects. The A11 state is shown to undergo avoided crossing with the B31(A1) state and other states in the C2v2 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)H2. 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, A11, B31, and B11 states due to spin–orbit coupling. The spin–orbit effects are shown to destabilize (114)H2 by almost 2.6 eV.