An Update to Isomers of Rydberg Excitations in Argon Clusters (2409.06484v1)

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.