Theoretical study of the electronic states and transition dipole moments of the LiK+ molecule

Theoretical investigation of the low-lying electronic states of the alkaline hydride BeH2+ ion: Potential energy curves, spectroscopic constants, vibrational levels, and transition dipole functions

“…It is the aim of this paper to determine accurate potential energy curves for 2 Σ + , 2 Π, and 2 Δ symmetries of the alkaline hydride BeH 2+ ion dissociating into Be + (2s, 2p, 3s, 3p, 3d, 4s, 4p, and 4d) + H + and Be 2+ + H(1s and n = 2).Their spectroscopic constants, the vibrational energy level spacing for the bound electronic states and the transition dipole functions from X 2 Σ + and 2 2 Σ + to higher excited states of 2 Σ + and 2 Π symmetries will be performed. We extend in this work our ab initio results obtained on molecular states of many ionic and neutral diatomic systems such as BeH + [17], BeLi + [18], BeLi 2+ [19], LiH [20], LiNa [21], CsLi [22], LiH + [23], LiNa + [24], LiK + [25], NaK + [26,27], KRb + [28], [29], [30], CsLi + and CsNa + [31].…”

“…METHOD OF CALCULATIONS As in our previous works on XY + ionic systems (X and Y = H, Li, Na, K, Rb, and Cs) [23][24][25][26][27][28][29][30][31], the Li 2 + K 2 + alkaline hydride BeH 2+ ion is treated as a one electron system using the non empirical pseudopotential of Barthelat and Durand [32] in its semi local form and used in many previous works [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31]. For the simula tion of the interaction between the polarizable Be 2+ core with the valence electrons and the hydrogen nucleus, a core polarization potential V CPP is used, according to the operator formulation of Müller, Flesh and Meyer [33]:…”

Electronic Structure of Alkali Polar Ions

“…Patil and Tang [12] have performed a systematic study of the ground state of all alkali ions using a MP method very similar to the MP method used by Henriet et al and Magnier et al [6,7,8,9]. The ClPSl package (PP method) has been used to calculate potential curves of the ground and the excited states of NaLi^ [13], NaK^ [14], KCs^ [15], KLi^ [16], KRb^ [17,18] and RbCs^ [19]. In a previous work [20], we used the MP method for the first time to compute heavy alkali ions (Rb2 , Cs2^ and RbCs ) and we compared the results to those obtained by the PP method, and a good agreement has be found between the two results.…”

Theoretical investigation of the molecular structure and transition dipole moments of the NaK+ low lying electronic states

“…The present work follows our study on many diatomic systems, such as LiH [6], LiH + [36], LiNa + [37], LiK + [38], and triatomic systems such as LiH 2 [39,40] where we have used the same techniques. For all of the mentioned systems we have achieved a remarkable accuracy that showed the validity of this approach.…”