First-principle interaction potentials for metastable He(${}^3$S) and Ne(${}^3$P) with closed-shell molecules. Application to Penning-Ionizing systems

Abstract

We present new interaction potential curves, calculated from first-principle, for the He${(}^3$S)$...$H${}_2$ and He${(}^3$S)$...$Ar systems, relevant in Penning's ionization experiments. Two different approaches were applied: supermolecular using coupled cluster theory (CC) and perturbational within symmetry-adapted perturbation theory (SAPT). Both methods gave consistent results and the potentials were used to determine the positions of shape resonances in low collision energy scattering regime. We found a good agreement with the most recent scattering experiment of Henson {\em et al.} [Science {\bf 338}, 234 (2012)]. In addition, we investigated two other dimers, composed of metastable Ne and ground state He and Ar atoms. For the Ne${(}^3$P)$...$He system a good agreement between CC and SAPT approaches was obtained. The Ne${(}^3$P)$...$Ar dimer was described only with SAPT, as CC gave divergent results. Ne${}^{\ast }$ systems exhibit extremely small electronic orbital angular momentum anisotropy of the potentials. We attribute this effect to the screening of the open 2$p$ shell by the singly occupied 3$s$ shell.

16 pages, 3 figures

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• First-principle interaction potentials for metastable He(${}^3$S) and Ne(${}^3$P) with closed-shell molecules. Application to Penning-Ionizing systems

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