High resolution infrared spectroscopy and ab initio calculations of HCN-H_2/D_2 binary complexes

摘要

High-resolution infrared laser spectroscopy has been used to study HCN-H_2 and HCN-D_2 complexes in the gas phase. The experimental results are compared with ab initio calculations that are also preported here. The latter calculations reveal two prominent minima on the potential surface, one corresponding to a "T-shaped" complex with the H_2 at the hydrogen end of the HCN and the other a "linear" complex with the H_2 H-bonded to the nitrogen. The latter minimum is the global minimum on the surface, in agreement with the fact that this structure is observed experimentally for both o-H_2 and p-D_2