Theoretical Study of ReH2
The potential energy surfaces for a number of quartet and sextet states of the system ReH 2 have been studied using ab initio CASSCF-CI and MCPF calculations. Different basis sets have been applied, and the treatment of correlation effects is discussed. The basis sets used are larger than the ones used in other investigations on dihydrides of third-row transition metals.
The global energy minimum of the ReH 2 system is obtained with the H 2 molecule infinitely separated from the Re atom in its 6 S state. The most stable bound state is linear 6Σ g + with R Re-H = 1.88Å 12.2 kcal/mole above the reference state. A 4 B 1 state with R Re-H = 1.72Å and a bond angle of 117 degrees is found 19.8 kcal/mole above the reference. Comparative calculations show that these two energy minima have close analogues for the H-Re-C H 3 system. The relationship between bonding energies and atomic spectra is discussed.
KeywordsPotential Energy Surface Primitive Function Quartet State Rhenium Atom Relativistic Effective Core Potential
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