Theoretical study of low‐lying electronic states of the LiRb⁺ molecular ion: Structure, spectroscopy and transition dipole moments

Abstract

The electronic structure and the spectroscopic properties for low-lying electronic states of the LiRb þ molecular ion, dissociating into Li (2s, 2p, 3s, 3p, 3d, 4s, and 4p) þ Rb þ and Li þ þ Rb (5s, 5p, 4d, 6s, 6p, 5d, and 7s), have been investigated using an ab initio approach based on non-empirical pse-udo potentials for the Li and Rb cores and parametrized l-dependent polarization potential. We have determined the adiabatic potential energy curves and their spectroscopic constants for many electronic states of 2 R þ , 2 P, and 2 D symmetries. A satisfying agreement, for the [a] C.

Cold hybrid ion-atom systems

“…The electronic structure data, including the potential energy curves for the ground and excited electronic states, transition electric dipole moments, and matrix elements of the spin-orbit coupling have been calculated for several ion-atom systems relevant for ongoing experimental efforts: (Na+Ca) + (Gacesa et al, 2016;Makarov et al, 2003), (Rb+Ba) + (Knecht et al, 2010;Krych et al, 2011), (Li/Na/K/Rb/Cs+Sr) + (Aymar et al, 2011), (Rb+Ca) + (Belyaev et al, 2012;Tacconi et al, 2011), (Rb+Yb) + (Lamb et al, 2012;McLaughlin et al, 2014;Sayfutyarova et al, 2013), (Li+Yb) + (Joger et al, 2017;da Silva Jr et al, 2015;Tomza et al, 2015), (Ca/Sr/Ba/Yb+Cr) + (Tomza, 2015) (Saito et al, 2017), (Li+Sr) + (Jellali et al, 2016), (Rb+Ca/Sr/Ba/Yb) + (da Silva Jr et al, 2015), (Na/Ka/Rb+Be) + (Ladjimi et al, 2018), (Li+Li) + (Bouchelaghem and Bouledroua, 2014;Bouzouita et al, 2006;Musia l et al, 2015), (Na+Na) + (Berriche, 2013;Bewicz et al, 2017), (K+K) + (Skupin et al, 2017), (Rb+Rb) + (Jraij et al, 2003;Jyothi et al, 2016), (Cs+Cs) + (Jamieson et al, 2009;Jraij et al, 2005), (Li+Na) + (Li et al, 2015;Musia l et al, 2018), (Li+K) + (Berriche et al, 2005;Ghanmi et al, 2007a;Musia l et al, 2018), (Li+Rb) + (Ghanmi et al, 2011;…”

Interactions and low energy collisions between an alkali ion and an alkali atom of different nucleus

“…The used cut-off radii of the lowest valence s, p, d and f one-electron for the Li, Na, Rb and Cs atoms are taken from ref. [45,47,48,49]. The extended Gaussian-type basis sets used for Li, Na, Rb and Cs atoms are respectively (9s8p5d1f/8s6p3d1f) [48], (7s6p5d3f/6s5p4d2f) [48], (7s4p5d1f/6s4p4d1f) [53] and (7s4p5d1f/6s4p4d1f) [46].…”

“…Under Born-Oppenheimer approximation, we compute the adiabatic potential energy curves of the 1 2 Σ + , 2 2 Σ + and 3 2 Σ + electronic states of the three ionic molecules (LiRb) + , (LiCs) + and (NaCs) + using the pseudopotential method proposed by Barthelat and Durand[44] in its semi-local form and used in many previous works [45,46,47,48,49]. The interaction potentials between different alkali metal ion and an alkali metal atom were calculated by Valance [50] in 1978 by the method of pseudopotential.…”

Calculation of Radiative Parameters for A1Σ+-X1Σ+ Electronic Transition of the KLi Molecule

“…Важность этих исследований вызвана изучением динамики столк-новения холодных частиц, проведением химических реакций при низких температурах. Для синтеза холодных молекул необходимы надежные данные о молекулярных постоянных, потенциальных кривых и радиационных времен жизни электронных состояний молекул [3].…”