Abstract
Complete active space (CASSCF) followed by first-order configuration interaction (FOCI) and second-order CI (SOCI) are carried out on 21 low-lying electronic states of OsH. Spin-orbit effects are investigated using the relativistic CI (RCI) methodology. The ground state of OsH is found to be 4Π symmetry with R e = 1.606 A ̊ , ω e = 2138 cm −1, D e = 2.317 eV, and μ e = −1.651 D in the absence of spin-orbit interactions, while the ground state is found to be a strong mixture of 4 Π( 5 2 ) and 4 Δ( 5 2 ) including spin-orbit coupling. Potential energy surfaces for 21 low-lying electronic states are reported. Allowed electronic transitions from the ground X 4Π and some other low-lying states are predicted. The nature and bonding of the low-lying electronic states are analyzed through Mulliken populations.
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