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

A four-dimensional potential energy surface of the Kr-D2O 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 nu(2) bending vibrational Q(2) normal coordinate of D2O. Using the fitted potential energy surface, the bound energy levels are calculated. The theoretical results for P110 (nu(2) = 1) <- Sigma 1(01) para bands of Kr-D2O rovibrational transition frequencies and the Pi 1(11) (nu(2) = 1) <- Sigma 0(00) and the Sigma 1(11) (nu(2) = 1) Sigma 0(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. (C) 2017 Published by Elsevier B.V.