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CASPT2 study on low-lying states of HBS+ and HSB+ cations

Some low-lying states of the nine-valence-electron systems HBS+ and HSB+ cations have been studied by large-scale theoretical calculations using three methods CASSCF, CASPT2, and DFT B3LYP with the contracted atomic natural orbital and cc-pVTZ basis sets. The geometries of all stationary points along the potential energy surfaces were optimized and the energies were calculated. The potential energy curves of isomerization reactions between HBS+ and HSB+ were calculated as a function of HBS bond angle. The calculated results indicated that the ground-state HBS+ is linear, while the ground-state HSB+ is bent, which is in contradiction to Walsh's rules predicting linear structures for the HXY systems containing 10 or less valency electrons.