Electronic structure of ultralong-range Rydberg pentaatomic molecules with two polar diatomic molecules

TL;DR

This paper investigates the electronic structure and potential energy surfaces of ultralong-range pentaatomic Rydberg molecules formed by a Rydberg atom and two polar diatomic molecules, analyzing their configurations and molecular properties.

Contribution

It introduces a detailed analysis of the electronic structure of complex pentaatomic Rydberg molecules involving two polar diatomic molecules, expanding understanding of their potential energy landscapes.

Findings

Potential curves show metamorphosis with Rydberg core distance

Polar molecules exhibit specific alignment and orientation behaviors

Configurations influence the binding and stability of the molecules

Abstract

We explore the electronic structure of ultralong-range pentaatomic Rydberg molecules from a merger of a Rydberg atom and two ground state heteronuclear diatomic molecules. Our focus is on the interaction of Rb($23s$) and Rb($n=20$, $l\ge 3$) Rydberg states with ground and rotationally excited KRb diatomic polar molecules. For symmetric and asymmetric configurations of the pentaatomic Rydberg molecule, we investigate the metamorphosis of the Born-Oppenheimer potential curves, essential for the binding of the molecule, with varying distance from the Rydberg core and analyze the alignment and orientation of the polar diatomic molecules.