The dihydrogen-bonded complex XeH 2–H 2O

Abstract

The monohydrate of xenon dihydride has been studied (XeH ₂ ) using ab initio molecular orbital theory. The XeH ₂ –H ₂ O complex was found to involve an unconventional dihydrogen bond. The computational BSSE-corrected interaction energies at the MP2/6-311+ + G(2d,2p) and CCSD(T)/6- 311+ + G(2d,2p)//MP2/6-311+ + G(2d,2p) levels are –10.6 and –9.0 kJ mol ⁻¹ , respectively. The vibrational properties of the molecular subunits upon complexation are found to undergo large perturbations.