Theoretical Study of the LiCs Molecule: Adiabatic and Diabatic Potential Energy and Dipole Moment

Abstract

For nearly all the states dissociating into Cs (6s, 6p, 5d, 7s, 7p, 6d, 8s) and Li (2s, 2p, 3s), we present an extensive adiabatic study for (1,3)Sigma(+), (1,3)Pi, and (1,3)Delta symmetries of the LiCs molecule. We have used an ab initio approach based on nonempirical pseudopotentials, parametrized l-dependent polarization potentials, and full configuration interaction calculations. A diabatisation procedure based on the effective Hamiltonian theory and an effective metric is used to produce the quasi-diabatic potential energy for all studied states. The spectroscopic constants (R(e), D(e), T(e), omega(e), omega(e)x(e), and B(e)) of these states are derived and compared with the available theoretical and experimental works. In addition to the potential energies, accurate permanent and transition dipole moment have been determined for a wide range of internuclear distances. The adiabatic permanent dipole moment for the first 10 (1)Sigma(+) electronic states has revealed ionic characters relating to electron transfer and yielding both Li(-)Cs(+) and Li(+)Cs(-) arrangements. The quasi-diabatic permanent moments show linear behaviors, especially at intermediate and large distance. The transition dipole moment between neighbor states has revealed many peaks located around the avoided crossing positions.

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]:…”

Leishmanial lipid suppresses tumor necrosis factor α, interleukin‐1β, and nitric oxide production by adherent synovial fluid mononuclear cells in rheumatoid arthritis patients and induces apoptosis through the mitochondrial‐mediated pathway

“…Recently, ab initio calculations have greatly helped in the search and identification of new molecules because the experimental observation of new molecular species, either in laboratory or in space, are usually guided by knowledge of spectroscopic constants. Many articles17–22 have been devoted to the theoretical evaluation of the spectroscopic constants of alkali dimer, using the single and double configuration interaction methods. However, these authors use in their studies many other methods to determine the adiabatic potential curves and moments for the ground state and excited states.…”

Theoretical Study of The Low-Lying [sup 1]Σ[sup +] Electronic States Of The Alkaline Earth BeLi[sup +] Ion

“…The computational method is the same as that used in our previous works [8][9][10][11][12]. The alkaline earth ion BeLi + is treated as a two-electron system using the non-empirical pseudopotential of Barthelat and Durand [15], in its semilocal form [16].…”

“…These molecular activities stimulate theoretical developments to compute relevant adiabatic potential energy curves and permanent and transition dipole moments, especially within the framework of pseudopotential and/or model potential methods. Recently, and by using the improved ab initio pseudopotential method developed by Foucrault et al [7], calculations of the electronic structure of the molecules LiH [8], LiNa [9], CsLi [10] and BeH + [11][12] have been performed. Using a basically similar approach, we present in this work the results of a theoretical investigation of the low-lying electronic states of the alkaline earth BeLi + ion.…”