Comparative study of Rare Gas-H$_2$ triatomic complexes

TL;DR

This study compares the structural and vibrational properties of Rg-H₂ complexes across all five stable rare gases, analyzing their scattering behavior and zero-energy elastic cross sections using variational methods.

Contribution

It provides a comprehensive comparative analysis of Rg-H₂ complexes, including vibrational, structural, and scattering properties, with a simple variational approach and multiple potential energy surfaces.

Findings

Significant differences in zero-energy elastic cross sections among the complexes.

Corrections to the model have negligible effects.

Variational method effectively characterizes the complexes.

Abstract

This paper presents a comparative analysis of complexes made of one Rare Gas (Rg) atom and molecular hydrogen, for all five stable Rg atoms. In particular, the vibrational band origins have been calculated, as well as the structural properties of the associated wavefunctions. The study is extended to cold Rg-H$_2$ scattering. The molecular systems are studied variationally using a very simple, yet effective, trial wavefunction. A large number of Potential Energy Surfaces available from the literature is considered. A comparative analysis shows that differences of up to two orders of magnitude exist for the zero energy elastic cross sections of the five complexes. Corrections to the model have also been considered, showing no significant effect.