Ab initio study of the alkali-dimer cation

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]:…”

Theoretical spin-orbit structure of the alkali dimer cation K2+

“…The efficiency of the theoretical approach used here for K + 2 is now well-established in describing accurately such one-activeelectron homonuclear systems [15][16][17]. The present calculations were performed using a pseudopotential method that includes a treatment of spin-orbit coupling.…”

Ab initiopotentials ofF+Li2accessible at ultracold temperatures

“…However, attempts to augment both the AVTZ and AVQZ basis sets with similar diffuse functions failed to reproduce this crossing and its existence is still under investigation. Note that both the 1 2 + u and 2 2 + g states of Li 2 + are bound but with equilibrium bond lengths (9.911 and 6.741Å, respectively) much greater than that of the ground state (3.095Å [32]). In fact both states are repulsive at the ground-state equilibrium bond length and lie above their respective atomic asymptotes.…”