A density functional study of the xenon dihydride-water complex

The XeH2-H2O complex has been studied using DFT theory employing various st andard basis sets. The complex was found to involve an unconventional dihyd rogen bond, i.e. both complex subunits interact via hydrogens (Xe-H ... H-O ). The DFT calculations predict an interaction energy of moderate strength (ca. -10 kT mol(-1)) and large perturbations of the vibrational spectrum of the complex is noted. Electron localization function analysis has been emp loyed to study the bonding properties of the XeH2-H2O complex, and the inte raction between XeH2 and H2O was found to be mainly of electrostatic origin . (C) 2000 Elsevier Science B.V. All rights reserved.