STRUCTURES AND STABILITIES OF${\rm H}_3^+ ({\rm H}_2)_n$CLUSTERS(n=1–11)

B. Diekmann, P. Borrmann and E.R. Hilf
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B. Diekmann: Department of Physics, Carl v. Ossietzky University Oldenburg, D-26111 Oldenburg, Germany
P. Borrmann: Department of Physics, Carl v. Ossietzky University Oldenburg, D-26111 Oldenburg, Germany
E.R. Hilf: Department of Physics, Carl v. Ossietzky University Oldenburg, D-26111 Oldenburg, Germany

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 253-257

Abstract: Geometries and energies for${\rm H}_3^+ ({\rm H}_2)_n $clusters(n=0,…, 11)have been calculated using standardab-initiomethods. Up to the clusters withn=6, three different Pople basis sets (DZ, TZ, TZP) have been used in the calculations. For larger cluster sizes, the calculations have been carried out with one basis set (DZ) using the HF/CISD method. We discuss here only the nice counterplay of polarization effects between the central${\rm H}_3^+$ion and the adsorbedH2molecules, which naturally governs both the geometric structure and energy of the clusters.

Date: 1996
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DOI: 10.1142/S0218625X96000498

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