An Update to Isomers of Rydberg Excitations in Argon Clusters

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${}_N^{\ast }$ were shown as Ar${}_3^{\ast }-$Ar${}_{N-3}$, however, using the Hole-Particle-Psedopotential (HPP) method, it was shown that the excitation is localised over dimer not trimer; Ar${}_2^{\ast }-$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.