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

Ghanmi, C.; Berriche, H.; Ouada, H. Ben

doi:10.1016/j.jms.2005.10.012

Cited by 30 publications

(20 citation statements)

References 46 publications

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“…For all of the molecules, a remarkable accuracy was obtained, showing the validity of the approach. The same work has been done on KH + , NaK, NaK + , NaRb, KRb, and KCs [25][26][27][28][29][30]. The present results for CsLi and CsLi + systems could be expected to reach a similar accuracy since the main restriction in the accuracy of the calculation was the basis set limitation only.…”

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confidence: 65%

Electronic states of CsLi and CsLi+ molecules

2011

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The results of the present many-electron configuration interaction calculations on the cation support the previous core-polarization effective potential calculations. The present calculations on the CsLi molecule are complementary to previous theoretical work on this system, including recently observed electronic states that had not been calculated previously. We have used an ab initio approach involving a nonempirical pseudopotential for the Li (1s 2 ) and Cs cores and a core-valence correlation correction. A very good agreement of data from spectroscopic constants for some of the lowest states of the CsLi and CsLi + molecules with those available in recent theoretical works has been obtained. The existence of numerous avoided crossings between electronic states of 2 Σ + and 2 Π symmetries is related to a charge transfer process between the two ionic CsLi + and LiCs + systems.Introduction. The research on ultracold molecules presents a current and great challenge to a spectroscopic study of alkali dimers because of both their importance in the cooling and trapping of atoms [1, 2] and molecules [3][4][5][6] and the role in high-precision spectroscopy [7][8][9]. Ultracold molecules should prove to be useful in spectroscopy and the study of molecular structure, especially in ultrahigh resolution spectroscopy which requires cold and trapped samples. Neutral-atom collisions at ultracold temperatures may be characterized by s-wave scattering lengths. Collisions of ions and atoms involve higher-order partial waves because of the long-range attractive polarization forces and differ due to the charge transfer.Another especially promising area will be the study of collisions between ultracold molecules in a regime where they will behave like waves, which perhaps may give rise to new chemistry [10][11][12]. Cooling and manipulating the cold molecules is likely to open up new branches of research. There are experiments aimed at studying polar molecular systems in order to measure the electron's permanent electric dipole moment (EDM), the lifetime of long-lived energy levels, and the effects of dipole-dipole interactions on the molecular sample properties [13]. Recent advances in precision control of an optical spectrum emitted by a femtosecond laser have made a revolutionary impact on the fields of optical frequency metrology (via self-referenced, ultra-broad bandwidth frequency combs) and ultrafast optical science (via carrier-envelope phase stabilized pulse trains). These advances have, in effect, provided an entirely new class of optical sources available for experimental investigations, which are the femtosecond lasers + cold atoms/molecules. The use of pseudopotentials for Li and Cs cores reduces the number of active electrons to only one valence electron, where a self-consistent field (SCF) calculation produces the exact energy in the basis and the main source of errors corresponds to the basis-set limitations. Furthermore we correct the energy by taking into account the core-core

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confidence: 65%

Electronic states of CsLi and CsLi+ molecules

2011

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“…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].…”

Section: Introductionmentioning

confidence: 58%

“…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]:…”

Section: Introductionmentioning

confidence: 99%

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

Farjallah

Ghanmi

Berriche

2012

Russ. J. Phys. Chem.

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The structure and spectroscopic properties of the alkaline hydride BeH 2+ ion have been investi gated using an ab initio approach based on nonempirical pseudopotentials and parameterized l dependent polarization potentials. The adiabatic potential energy curves and their spectroscopic constants for the ground and seventeen excited electronic states, dissociating into Be + (2s, 2p, 3s, 3p, 3d, 4s, 4p, and 4d) + H + and Be 2+ + H(1s and n = 2), of 2 Σ + , 2 Π, and 2 Δ symmetries have been determined. As no experimental data are available, our results are discussed and compared with the few existing theoretical calculations. A very good agreement has been found with the previous theoretical data for the ground state; however many poten tial energy curves for the higher excited states are presented here, for the first time. Numerous avoided cross ings between electronic states for 2 Σ + and 2 Π symmetries have been localized and analyzed. Their existence is related to the interaction between the electronic states and to the charge transfer process between the two ionic systems Be 2+ H and Be + H + . In addition, we have calculated the vibrational energy level spacings of the bound electronic states. Furthermore, the adiabatic transition dipole functions from the X 2 Σ + and 2 2 Σ + states to the higher excited states of 2 Σ + and 2 Π symmetries have been evaluated and compared with the available theoretical work. This study represents the necessary initial step towards the investigation of the charge trans fer processes in collision between Be + -H + and Be 2+ -H. Fig. 4. Transition dipole functions from X 2 Σ + to the higher 2 Σ + excited states (solid line) compared with Ornellas et al. [9] for X 2 Σ + -2 2 Σ + and X 2 Σ + -3 2 Σ + transitions (dashed line) of the alkaline hydride BeH 2+ ion.

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“…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.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of Alkali Polar Ions

Azizi¹,

Aymar²,

Dulieu³

2007

AIP Conference Proceedings

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Articles you may be interested inElectronic structure of ruthenium-doped iron chalcogenides Progressive structural and electronic properties of nano-structured carbon atomic chains Abstract. The study of the spectroscopic properties of the alkali ionic molecular systems is hereby presented. We have used the pseudopotential technique by replacing the cores of Li (2s^), Na ([Ne]), K ([Ar]), Rb ([Kr]) et Cs ([Xe]) by effective potentials, which permits the reduction of the number of electrons to one, the valence electron. The adiabatic curves and the spectroscopic constants (Re, De and oje) of the 20 electronic states ^Z, ^11 and ^A were calculated for all the systems X"^. We compare our results to the experimental and theoretical ones. We have shown that these ions have small wells at distances significantly greater than the equilibrium distance of the ion in the ground state.

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

Cited by 30 publications

References 46 publications

Electronic states of CsLi and CsLi+ molecules

Electronic states of CsLi and CsLi+ molecules

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

Electronic Structure of Alkali Polar Ions

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