Structure, spectroscopy and cold collisions of the (SrNa)+ ionic system

Abstract

We perform a study on extended adiabatic potential energy curves of nearly 38 states of 1,3 Σ + , 1,3 Π and 1,3 Δ symmetries for the (SrNa) + ion, though only the ground and first two excited states are used for the study of scattering processes. Full Interaction Configuration (CI) calculations are carried out for this molecule using the pseudopotential approach. In this context, it is considered that two active electrons interact with the ionic cores and all single and double excitations were included in the CI calculations. A correction including the core-core electron interactions is also considered. Using the accurate potential energy data, the ground state scattering wave functions and cross sections are obtained for a wide range of energies. We find that, in order to get convergent results for the total scattering cross sections for energies of the order 1 K, one need to take into account at least 87 partial waves. In the low energy limit ( < 1 mK), elastic scattering cross sections exhibit Wigner law threshold law behavior while in the high energy limit the cross sections go as E -1/3 . A qualitative discussion about the possibility of forming the cold molecular ion by photoassociative spectroscopy is presented.

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi+ and FrNa+

“…The upper panel corresponds to the Fr + + Li­(2s) collision, while the lower panel represents the Fr + + Na­(3s) collision, with both systems in their ground state X 2 Σ + potential. Comparing our results with partial wave elastic scattering cross sections of other charged diatomic systems, − , we observe an identical behavior at low energy. This conformation can be attributed to the Wigner threshold law, which emerges from the analytic characteristics of the scattering wave functions during low-energy collisions.…”

“…This section represents an extension of our theoretical investigation on collisions between ions and atoms. − We discuss the results obtained for low-energy elastic collisions between alkali atoms Li and Na and alkali ion Fr + . It is assumed that the ion-atom collisions occur in the ground states of FrLi + and FrNa + .…”

The dynamics of a single trapped ion in a high density media: a stochastic approach

“…( 13) and the second approximation is given by Eq. (15). Panels (a) and (b) show v 2 vs q and x 2 vs q respectively.…”

“…Although, using atom-ion combinations with a large mass ratio [11] such as 6 Li-Yb + can alleviate this effect. In general, atom-ion dynamics is studied from three different approaches: a Monte Carlo [12], molecular dynamics [13] and few-body ab initio [14][15][16]. However, there is an alternative perspective to atom-ion systems in which most of the degrees of freedom of the bath are integrated out, yielding an effective ion-bath interaction.…”

Computational study of the electronic structure of the Srm+Kr (m = 0, 1) van der Waals complexes

“…These authors employed a variety of ab initio approaches including the coupled-cluster (CC) and configuration interaction (CI) methods with large Gaussian basis sets and pseudo-potential technique. In addition, several researchers investigated the AE-A + (A is an alkali atom) and AE-AE + interactions [41][42][43][44][45][46][47][48]. The spectroscopic and energetic proprieties are computed using abinitio methods of quantum chemistry such as the coupled-cluster technique.…”