NO±+ H2: Potential Energy Surface and Bound State Calculations

Abstract The first four-dimensional (4D) adiabatic potential energy surface (PES) for the interaction of NO± cation with the H2 molecule has been accurately determined using the CCSD(T)-F12a method with cc-pVTZ-F12 basis set augmented with mid-bond functions. A detailed characterization of the PES and lowest bound states of the H2–NO± complex have been provided. The H2–NO± PES exhibits a single global minimum with a well depth of -824.63 cm-1 corresponding to off-planar structure with the H2 molecule in a perpendicular orientation to the NO± cation. The solution of the nuclear Schrodinger equation for the bound states gives a zero-point energy corrected dissociation energy of D0 = 498.15 cm-1 for para-H2–NO± complex, and of 541.35 cm-1 for ortho-H2–NO±.