The structures and energies of rare gas-hydrogen neutral and ionic clusters



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The structures and energies of rare gas (R)-hydrogen (H) neutral and ionic clusters of the form R[lowered n]H, n = 1,2,3,4, are found by ab initio quantum mechanical calculations. The cluster energies are computed in the non-relativistic fixed nuclei approximation using Roothaan's LCAO-SCF-MO formalism. Some excited states are examined as well as 2 4- the ground electronic states. The ground X[raised 2][Sigma][lowered g, raised +] potential energy curves of He[lowered 2]H, Ar[lowered 2]H and Ne[lowered 2]H and cross the excited A [raised 2][Sigma][lowered g, raised +] potential energy curves near the minimum of the—latter. This suggests-metastable states at small separations. Excited neutral states are binding with binding energies close to those of the corresponding ionic cluster R[lowered n]H[raised +]. Vibrational modes wore calculated for bound electronic states. A potential energy surface of collinear He[lowered 2]H[raised +] is formed and its interpretation implies that there is no barrier to the formation of He[lowered 2]H[raised +] from He + HeH[raised +]. He[lowered 2]H[raised +] is the most stable of the helium hydride ions. The general nature of the rare gas hydrides is discussed. Based on these calculations, a speculation is made regarding the possible identity of matrix isolated species observed by Bondyboy and Pimentel.