Ab initio characterization of the xenon dihydride dimer – (HXeH)2

Quantum chemical calculations on the structure, energetics and vibrational spectra of the (HXeH)2 complex is presented. Only one stable structure was found, in which the HXeH molecules assume a parallel configuration. The interaction between molecular subunits is of electrostatic nature as evidenced by analysis of electron localization function (ELF). The computed BSSE-corrected interaction energies for the complex at the MP2 and CCSD(T) levels of theory are −4.1 and −2.4 kJ mol−1, respectively. Computations show the existence of even larger (HXeH)3 and (HXeH)4 clusters, which suggests HXeH could form a novel precursor for a high energy material.