Abstract
Complete active space MCSCF (CASSCF) followed by multireference singles + doubles CI (MRSDCI) and relativistic CI calculations are carried out on 10 electronic states of RhH/sub 2/. In addition, the bending potential energy surfaces of 6 electronic states and the electronic properties of 12 excited linear states of RhH/sub 2/ are obtained with the CASSCF method. These calculations reveal that the Rh(/sup 2/F) atom inserts spontaneously into H/sub 2/ to form /sup 2/A/sub 1/, /sup 2/A/sub 2/, and /sup 2/B/sub 1/ bent states while the Rh(/sup 4/F) ground state has to surmount a large barrier for the insertion into H/sub 2/. The ground state of RhH/sub 2/ is found to be a /sup 2/A/sub 1/ electronic state with a bent equilibrium geometry of r/sub e/(Rh-H) = 1.51 /angstrom/ and theta/sub c/(H-Rh-H) = 84/degrees/. The /sup 2/A/sub 2/ and /sup 2/B/sub 1/ bent electronic states are the low-lying excited states, while the quartet states have linear minima with separations larger than 1.6 eV. Among the linear states the /sup 4//Phi//sub g/ state is the lowest.
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