Interactions of benzene, naphthalene, and azulene with alkali-metal and alkaline-earth-metal atoms for ultracold studies

Abstract

We consider collisional properties of polyatomic aromatic hydrocarbon molecules immersed into ultracold atomic gases and investigate intermolecular interactions of exemplary benzene, naphthalene, and azulene with alkali-metal (Li, Na, K, Rb, and Cs) and alkaline-earth-metal (Mg, Ca, Sr, and Ba) atoms. We apply the state-of-the-art ab initio techniques to compute the potential energy surfaces (PESs). We use the coupled cluster method restricted to single, double, and noniterative triple excitations to reproduce the correlation energy and the small-core energy-consistent pseudopotentials to model the scalar relativistic effects in heavier metal atoms. We also report the leading long-range isotropic and anisotropic dispersion and induction interaction coefficients. The PESs are characterized in detail, and the nature of intermolecular interactions is analyzed and benchmarked using symmetry-adapted perturbation theory. The full three-dimensional PESs are provided for the selected systems within the atom-bond pairwise additive representation and can be employed in scattering calculations. The present study of the electronic structure is the first step toward the evaluation of prospects for sympathetic cooling of polyatomic aromatic molecules with ultracold atoms. We suggest azulene, an isomer of naphthalene which possesses a significant permanent electric dipole moment and optical transitions in the visible range, as a promising candidate for electric field manipulation and buffer-gas or sympathetic cooling.