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Journal of Physics B Atomic Molecular and Optical Physics

The electronic structure of molecular Rydberg states of diatomic molecules

Lei Liu, Jia-Ming Li

Published Apr 28, 1991• 22 citations
Publisher

Abstract

The authors present a theoretical study of the electronic structure of molecular Rydberg states of several second row diatomic molecules which involve binding between atomic 2s and 2p valence orbitals.
DOI
10.1088/0953-4075/24/8/007

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We explore the electronic structure of ultralong-range penta-atomic 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\mathrm{Rb}(23sRb(23s) and Rb(n=20\mathrm{Rb}(n=20Rb(n=20, $l\ensuremath{\ge}3$) Rydberg states with ground and rotationally excited KRb diatomic polar molecules. For symmetric and asymmetric configurations of the penta-atomic 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.
The history of Rydberg states in atoms and molecules will be briefly summarized. If the ground state of a molecular system is unstable (as for example two He atoms) while most excited states are stable Rydberg states, we may describe the system as a Rydberg molecule. The simplest diatomic example is the He2He_{2}He2​ molecule, while the simplest polyatomic system would be the H3H_{3}H3​ molecule discovered only in 1979. In recent years many other examples have been studied and will be briefly summarized.
We investigate the structure and features of an ultralong-range triatomic Rydberg molecule formed by a Rb Rydberg atom and a KRb diatomic molecule. In our numerical description, we perform a realistic treatment of the internal rotational motion of the diatomic molecule, and take into account the Rb( n , l ≥ 3) Rydberg degenerate manifold and the energetically closest neighboring levels with principal quantum numbers n ' > n and orbital quantum number l ≤ 2. We focus here on the adiabatic electronic potentials evolving from the Rb( n,l ≥ 3) and Rb( n = 26, l = 2) manifolds. The directional properties of the KRb diatomic molecule within the Rb-KRb triatomic Rydberg molecule are also analyzed in detail.