Structures and Stabilities of H3+(H2)n Clusters (n=1-11)

TL;DR

This study investigates the geometries and stabilities of H3+(H2)n clusters (n=1-11) using ab initio calculations, revealing how polarization effects influence their structure and energy.

Contribution

It provides detailed ab initio calculations of H3+(H2)n clusters across various sizes and basis sets, highlighting the role of polarization effects in their stability.

Findings

Polarization effects between H3+ and H2 molecules govern cluster structure.

Calculated energies and geometries for clusters up to n=11.

Consistent trends observed across different basis sets.

Abstract

Geometries and energies for H3+(H2)n clusters (n = 0, ..., 11) have been calculated using standard "ab initio" methods. Up to clusters with n = 6, four 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 polarisation effects between the central H3+ ion and the adsorbed H2 molecules, which naturally governs both the geometric structure and the energy of the clusters.