Ab initio study of HXeF dimer and trimer

In this work, the HXeF molecule and its neutral clusters were studied at MP2/Aug-cc-pVTZ. Due to their strong ionizing character, HXeF molecules can aggregate to form stable clusters, the stability of which originates from both intermolecular electrostatic forces and charge transfer. A periodic boundary conditions (PBCs) calculation was also carried out to prove the existence of larger clusters. In addition, a new linear compound containing two Xe atoms was also found and analyzed by the NBO method. The new xenon compound is more stable than the HXeF molecule, with a stabilization energy of −10.50 kcal/mol.