A four-dimensional potential energy surface and predicted infrared spectra for the Ne-D2O van der Waals complex in the ν2 bending region of D2O molecule

Abstract In this paper, a four-dimensional potential energy surface (PES) for the Ne-D2O complex is constructed theoretically. The calculations are carried out at CCSD(T) level with large basis sets augmented with mid-bond functions. The PES includes explicit dependence on the ν 2 symmetric bending coordinate Q 2 of the D 2 O molecule. Two vibrationally averaged potentials in the ground and first excited bending states are obtained respectively. Using these two potentials we calculate the bound states of the complexes. The theoretical rovibrational transition frequencies for three bands: П(1 11 ,ν 2  = 1)←Σ0 00 , Σ(1 11 ,ν 2  = 1)←Σ0 00 and n = 1, Σ(0 00 ,ν 2  = 1)←Σ0 00 are predicted and generally in good agreement with the experimental observed values.