A new potential energy surface and microwave and infrared spectra of the Kr–D2O complex

Abstract A four-dimensional potential energy surface of the Kr–D 2 O is calculated by the single and double excitation coupled-cluster theory with noniterative perturbational treatment of triple excitations [CCSD(T)], including explicit dependence on the ν 2 bending vibrational Q 2 normal coordinate of D 2 O. Using the fitted potential energy surface, the bound energy levels are calculated. The theoretical results for Π1 10 ( v 2 = 1 ) ← Σ1 01 para bands of Kr–D 2 O rovibrational transition frequencies and the Π1 11 ( ν 2 = 1 ) ← Σ0 00 and the Σ1 11 ( ν 2 = 1 ) ← Σ0 00 ortho bands are in good agreement with the observed values. The root mean square deviation is about 0.127 cm −1 for the 67 spectral lines.