Abstract
Relativistic complete active space multi-configuration SCF (CASSCF) followed by full secondorder configuration interaction (SOCI) calculations are carried out on 16 electronic states of AsH. Among these are found 11 bound states for which spectroscopic constants are reported. Potential energy curves of all 16 electronic states are computed. Spectroscopic constants of nine new electronic states of AsH which are yet to be observed are reported. The experimentally observed predissociation and Λ-doubling in the A 3Π ← X 3Σ − system are explained based on theoretical potential energy curves. The dipole moment curves for the low-lying states are presented. The nature of the lowlying electronic states is analyzed through CI wave functions and Mulliken population analyses. The theoretical spectroscopic constants of the X 3Σ − state are R e = 1.528 A ̊ , ω e = 2194 cm −1, D e = 2.71 eV, μ e = 0.18 D, in excellent agreement with the experimental values of R e = 1.535 A ̊ , ω e = 2130 cm −1, and D e = 2.80 eV.
Published Version
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