Theoretical study of the electronic structure of LiNa and LiNa+ molecules

Khelifi, Neji; Dardouri, Riadh; Aldossary, Omar M.; Oujia, Brahim

doi:10.1007/s10946-009-9061-6

Cited by 14 publications

(17 citation statements)

References 16 publications

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“…On the other hand, our potential energy curve relative to the 2 2 Σ + state exhibits an energy minimum occurring at an equilibrium internuclear distance R e =14.83 a.u, with a corresponding dissociation energy D e =307 cm −1 and vibration constants ω e =36.984 cm −1 and ω e χ e =1.115 cm −1 . Therefore, contrary to the conclusion of Magnier and Frécon [2], and as predicted by previous ab-initio methods [1,26], present study confirms the attractive behaviour of the 2 2 Σ + state.…”

Section: Resultscontrasting

confidence: 98%

“…For the X 2 Σ + ground state, present calculations yield a dissociation energy D e =8331 cm −1 and an equilibrium distance R e =6.26 a.u. These values may be compared to the ab-initio results of Berriche [1], D e =8061 cm −1 and R e =6.37 a.u, and to those of Khelifi et al [26], D e =8155 cm −1 and R e =6.29 a.u. Our vibration constants ω e =194.88 cm −1 and ω e χ e = 1.14 cm −1 , also compare well to the ab-initio ones [1], ω e =192.98 cm −1 and ω e χ e =1.11 cm −1 , however due to the nonavailability of the experimental values, we simply mention that our dissociation energy which is slightly greater than other available theoretical values, compares favourably to the experimental value [33] predicted in the range D e =7985±242cm −1 .…”

Section: Resultsmentioning

confidence: 88%

“…This method was used to calculate the adiabatic energies of the ground X 2 Σ + state and of all the excited molecular states dissociating up to the Na(4d)+Li + limit. Subsequently, Khelifi et al [26], following the formalism of Foucrault et al [27] reproduced the spectroscopic constants of both, the NaLi alkali dimer and the NaLi + cation. While different experimental and theoretical results show a global agreement for the X 2 Σ + ground state, the lack of experimental data for the excited states of the NaLi + system makes it difficult to reach a final conclusion.…”

Section: Introductionmentioning

confidence: 99%

“…However, there are significant disagreements between some of the theoretical results. Comparison between the ab-initio data [1,26] and those of Magnier and Frécon [2] based on model potential techniques, exhibit a significant number of serious disagreement concerning several excited states. Some states are found to be repulsive by Magnier and Frécon [2] but attractive when ab initio techniques are used.…”

Section: Introductionmentioning

confidence: 99%

“…Bearing in mind that the disagreement between the ab-initio [1,26] and the model potential results [2] occurs for states for which the energy minimum occurs at large equilibrium distances (14 < R e < 44 a.u), where model potential methods are expected to provide an accurate description of the system, in the present work we re-investigate the NaLi + system using the model potential of Klapisch [25], previously employed by Magnier and Frécon [2]. We aim to clarify the origin of these existing disagreements: either due to a numerical artifact, or more seriously to some unknown limitation of either the ab-initio or model potential methods.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of the low-lying adiabatic states of the NaLi + molecular ion

Rabli

McCarroll

2018

Chemical Physics

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With one active electron, the NaLi + cation is a relatively simple system to study, and a good candidate for which results issue from different approaches can be compared to cross check the reliability of different theoretical methods for the calculation of the adiabatic potential energies. However, comparison of the ab-initio results of Berriche (2003) and those of Magnier and Frécon (2001), employing model potential methods, is showing a serious disagreement concerning several molecular states. In particular, the low-lying states 2 2 Σ + , 4 2 Σ + , 6 2 Σ + , 8 2 Σ + , 10 2 Σ + and 4 2 Π obtained by Magnier and Frécon, are found to be repulsive whereas they are attractive when ab-initio methods are used. To clarify the origin of such a disagreement, in this work, the NaLi + cation is re-investigated within the framework of the model potential approach. Adiabatic energies and corresponding molecular spectroscopic constants of states dissociating up to the limit Li + +Na(4d) are computed. A good agreement with the previous ab-initio calculations is observed.

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Section: Resultscontrasting

confidence: 98%

Section: Resultsmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical study of the low-lying adiabatic states of the NaLi + molecular ion

Rabli

McCarroll

2018

Chemical Physics

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Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach

et al. 2018

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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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Theoretical study of the electronic structure of LiNa and LiNa+ molecules

Cited by 14 publications

References 16 publications

Theoretical study of the low-lying adiabatic states of the NaLi + molecular ion

Theoretical study of the low-lying adiabatic states of the NaLi + molecular ion

Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach

Electronic states of CsLi and CsLi+ molecules

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