Spectroscopic and electric dipole properties of Sr⁺Ar and SrAr systems including high excited states

Abstract

The spectroscopic properties of the fundamental and several excited states of Sr + Ar and SrAr, Van der Waals systems are investigated by employing an ab initio method in a pseudo-potential approach. The potential energy curves and the spectroscopic parameters are displayed for the 1-10 2 Σ + , 1-6 2 Π and 1-3 2 Δ electronic states of the Sr + Ar molecule and for the 1-6 1 Σ + , 1-4 3 Σ + , 1-3 1,3 Π and 1-3 1,3 Δ states of the neutral molecule SrAr. In addition, from these curves, the vibrational levels and their energy spacing are deduced for Σ + , Π and Δ symmetries. The spectra of the permanent and transition dipole moments are studied for the 1,3 Σ + states of SrAr, which are considered to be two-electron systems and 2 Σ + states of the single electron Sr + Ar ion. The spectroscopic parameters obtained for each molecular system are compared with previous theoretical and experimental works. A significant correlation revealed the accuracy of our results.

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

“…The second contribution describes in equation (1) describes the core-core interaction energy (Sr ++ Kr). For this interaction, we employed the analytical potential 'Polarizable Potential Model' developed by Hamdi et al [29] to reproduce the spectroscopic constants for the PES of the Sr 2+ Kr molecule studied by Gardner et al [40]. The Polarizable Potential Model (PPM) is described by the following equation: Table 3.…”

“…In the theoretical scheme, various authors studied the spectroscopic characteristics of the diatomic molecules formed by the metal species [29][30][31][32][33][34][35][36][37][38][39][40]. Tomza and co-workers [38] studied the excited electronic states of the Sr 2…”

“…Prekas et al [55] computed the vibrational constants and binding energies for the A 2 Π 1/2 (1 2 Π 1/2 ) and A 2 Π 3/2 (1 2 Π 3/2 ) states of Sr + Kr from photo-dissociation spectroscopy. In addition, Hamdi et al [29] investigated a set of the ab-initio potentials for the Sr m+ (m = 0 and 1)-Ar complexes in the ground and the lowest electronic states. In 2018, this research group determined the stable structures of argon clusters doped with the strontium cation using a many-body polarizable potential [56].…”

One and two electrons pseudo-potential investigation of the (FrCs) + and FrCs systems

“…In our computation, the theoretical energies were determined at self-consistent field (SCF) level based on the core polarization potentials operator (CPP) method. Then, the full CI was calculated using the package code, which is developed by the LCPQ in Toulouse (CIPSI, MOYEN, BDAV) (Barthelat & Durand, 1978;Berriche & Gadea, 1995;Boutalib & Gadea, 1992;Boutalib, Daudey, & Mouhtadi, 1992;Chaieb, Habli, Mejrissi, Oujia, & Gadea, 2014;Dardouri, Habli, Oujia, & Gad ea, 2012;Duplaa & Spiegelmann, 1996;Durand & Barthelat, 1975;Evangelisti, Daudey, & Malrieu, 1983;Foucrault, Millie, & Daudey, 1992;Gadea & Pelissier, 1990;Groß & Spiegelmann, 1998;Habli, Dardouri, Oujia, & Gad ea, 2011;Habli et al, 2015Habli et al, , 2016Hamdi et al, 2018;Huron, Malrieu, & Rancurel, 1973;Kh emiri, Dardouri, Oujia, & Gadea, 2013;Khelifi, Oujia, & Gadea, 2007;Mtiri et al, 2017;P elissier, Komiha, & Daudey, 1988;Poteau & Spiegelmann, 1995;Souissi et al, 2017aSouissi et al, , 2017b). For the model of the interaction between the valence electrons with the polarizable Fr þ and Cs þ cores, the core polarization potential V CPP giving by M€ uller, Flesch, and Meyer (1984) is given by…”