An Update to Isomers of Rydberg Excitations in Argon Clusters

TL;DR

This paper updates the understanding of argon cluster isomers by improving DIM calculations to include avoided crossings, revealing more accurate localization of excitations.

Contribution

It introduces an improved DIM approach that accounts for avoided crossings, refining the description of Rydberg excitations in argon clusters.

Findings

Inclusion of avoided crossings alters the predicted isomer structures.

Excitations are localized over dimers rather than trimers.

Enhanced DIM calculations provide more accurate isomer descriptions.

Abstract

The effect of Diabatisation is reported in the excited argon isomers using the Diatomic-In-Molecules (DIM) method. In previous work using DIM, the lowest energy isomers of Ar$_N^*$ were shown as Ar$_3^*-$Ar$_{N-3}$, however, using the Hole-Particle-Psedopotential (HPP) method, it was shown that the excitation is localised over dimer not trimer; Ar$_2^*-$Ar$_{N-2}$. In this work we improve the DIM calculations by including previously ignored strongly avoided crossing between 3p4s and 3p4p $^{1,3}\Sigma$ states.