Abstract
Complete active space MC SCF (CAS SCF) followed by second-order CI calculations are carried out on low-lying states of SeH. Spin—orbit interaction is introduced through a relativistic CI method for the 2Π 3 2 , 2Π 1 2 , 2Σ + 1 2 , 3 2 (II) and 5 2 states. Spectroscopic properties of the bound states ( R e, T e, ω e) are computed and compared with experimental results on the ground state. The calculated dissociation energy for the ground state including spin—orbit effects is 3.18 eV; its spin—orbit splitting constant is calculated to be − 1934 cm −1. The 5 2 and 3 2 (II) excited states of SeH (yet to be observed) exhibit interesting avoided crossings. Relativistic CI calculations are also carried out on five low-lying electronic states of SeH +. Spectroscopic properties of four bound states of SeH + are reported.
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