Physical Sciences and Mathematics Commons^™

Proton–Donor Properties Of Water And Ammonia In Van Der Waals Complexes With Rare‐Gas Atoms. Kr–H2o And Kr–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner

Steve Scheiner

The perturbation theory of intermolecular forces in conjunction with the supermolecular Møller–Plesset perturbation theory is applied to the analysis of the potential‐energy surfaces of Kr–H₂O and Kr–NH₃ complexes. The valleylike minimum region on the potential‐energy surface of Kr–H₂O ranges from the coplanar geometry with the C₂ axis of H₂O nearly perpendicular to the O–Kr axis (T structure) to the H‐bond structure in which Kr faces the H atom of H₂O. Compared to the previously studied Ar–H₂O [J. Chem. Phys. 94, 2807 (1991)] the minimum has more …