Interatomic potentials, electric properties, and spectroscopy of the ground and excited states of the Rb_2 molecule: Ab initio calculations and effect of a non-resonant field

Abstract

We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio} calculations employing the double electron attachment intermediate Hamiltonian Fock space coupled cluster method restricted to single and double excitations for all electronic states of the Rb${}_2$ molecule up to $5s+5d$ dissociation limit of about 26.000cm${}^{-1}$. In order to correctly predict the spectroscopic behavior of Rb${}_2$, we have also calculated the electric transition dipole moments, non-adiabatic coupling and spin-orbit coupling matrix elements, and static dipole polarizabilities, using the multireference configuration interaction method. When a molecule is exposed to strong non-resonant light, its rovibrational levels get hybridized. We study the spectroscopic signatures of this effect for transitions between the X${}^1{\Sigma }_g^{+}$ electronic ground state and the A${}^1{\Sigma }_u^{+}$ and b${}^3{\Pi }_u$ excited state manifold. The latter is characterized by strong perturbations due to the spin-orbit interaction. We find that for non-resonant field strengths of the order $10^9$W/cm${}^2$, the spin-orbit interaction and coupling to the non-resonant field become comparable. The non-resonant field can then be used to control the singlet-triplet character of a rovibrational level.

28 pages, 14 figures, 5 tables

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• Prospects for ultracold polar and magnetic chromium-closed-shell-atom molecules
• Polarizability of ultracold ${\text{Rb}}_2$ molecules in the rovibrational ground state of ${\mathrm{a}}^3{\Sigma }_u^{+}$
• Asymptotic model for shape resonance control of diatomics by intense non-resonant light
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• Symmetry breaking in sticky collisions between ultracold molecules
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• Numerical evaluation of orientation averages and its application to molecular physics
• Ab initio study of the reactivity of ultracold RbSr$+$RbSr collisions
• Cold interactions and chemical reactions of linear polyatomic anions with alkali-metal and alkaline-earth-metal atoms