Ab initio and Monte Carlo study of the structure and stability of hydrogen clusters (H3+(H2)n) (n = 3-16)

Abstract

The authors study the stability and molecular structure of hydrogen cluster ions of the general form H{sub 3}{sup +}(H{sub 2}){sub n}. They employ a monte carlo procedure. They find that the ionic interaction between H{sub 3}{sup +} and H{sub 2} is the primary interaction leading to stability. The hydrogen molecular interactions tend to keep the molecules apart, but seems to have little effect on stability.