Ab initio investigations of the bound rovibrational levels of NeH ⁺₂ , NeHD⁺, and NeD ⁺₂

Summary

Bound rovibrational levels have been calculated for NeH ⁺₂ , NeHD⁺, and NeD ⁺₂ using three recent fits to an accurateab initio PES. The NeH ⁺₂ molecule behaves essentially as a linear molecule, the predicted rotational constant is 2.57 cm⁻¹. The fundamental frequencies are 811, 1189, and 1748 cm⁻¹ for the Ne-H ⁺₂ stretch, the Ne-H ⁺₂ bend and H ⁺₂ stretching modes, respectively.