Knowledge Bank

Three-dimensional potential energy surfaces for Ne-OH/OD and Kr-OH/OD have been determined from the data by Fourier-transform microwave spectroscopy with fine and hyperfine structures. For Ne-OH, data of rovibrational transitions between the levels with $P$ = 0.5 and 1.5 have been utilized as well as those of the pure rotational transitions. Simultaneous least-squares analyses utilizing the data of the two isotopollogues were performed, where all the freedom of motions for an atom-diatom system in the Jacobi coordinate, $R$, $\theta$, and $r$, were considered. The initial values for the least-squares analyses were obtained by high-level $ab initio$ calculations at the UCCSD(T)-F12 theory with the basis set of aug-cc-pV5Z for Ne-OH and aug-cc-pVQZ for Kr-OH. Dependences of the intermolecular interaction energy on the bond length of the OH monomer of the two complexes are compared with that of Ar-OH nderline{\textbf{125}}, 124307 2006.}, where the interaction potential of Ar-OH has been redetermined usging the new initial potential parameters by UCCSD(T)-F12/aug-cc-pV5Z.