The first four-dimensional (4D) adiabatic potential energy surface (PES) for the interaction of NO+ cation with H2 molecule has been accurately determined using CCSD(T)-F12a method cc-pVTZ-F12 basis set augmented mid-bond functions. A detailed characterization PES and lowest bound states H2–NO+ complex have provided. exhibits a single global minimum well depth −824.63 cm−1 corresponding to off-...