Potential energy curves for the interaction of Ag(5s) and Ag(5p) with noble gas atoms

TL;DR

This study calculates potential energy curves for silver atom interactions with noble gases, including spin-orbit effects, and compares results with experimental data, revealing the complexity of excited state interactions.

Contribution

It provides detailed quantum chemistry calculations of Ag-NG interactions including spin-orbit effects, highlighting differences from previous models and experimental data.

Findings

Excited state potential energy curves are complex due to strong spin-orbit interactions.

Observed vibrational levels require re-labeling by one unit.

Potential energy curves cannot be fitted to Morse-like potentials.

Abstract

We investigate the interaction of ground and excited states of a silver atom with noble gases (NG), including helium. Born-Oppenheimer potential energy curves are calculated with quantum chemistry methods and spin-orbit effects in the excited states are included by assuming a spin-orbit splitting independent of the internuclear distance. We compare our results with experimentally available spectroscopic data, as well as with previous calculations. Because of strong spin-orbit interactions, excited Ag-NG potential energy curves cannot be fitted to Morse-like potentials. We find that the labeling of the observed vibrational levels has to be shifted by one unit.