Theoretical investigation on CsLi+ and CsNa+ ionic molecules

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

doi:10.1016/j.theochem.2006.08.004

Journal of Molecular Structure: THEOCHEM

2006

DOI: 10.1016/j.theochem.2006.08.004

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Theoretical investigation on CsLi+ and CsNa+ ionic molecules

C. Ghanmi¹,

H. Bouzouita²,

H. Berriche³

et al.

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Cited by 23 publications

(41 citation statements)

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“…In Table 2, a comparison between our ab initio and the experimental [33] energy levels for Cs (6s, 6p, 5d, 7s, and 7p) + Li (2s, 2p, 3s, and 3p) atomic states is presented. Our atomic energies are in good agreement with the experimental ones, in contrast to those of [34]. Our data differ from the experimental values by not more than by 8 cm -1 whereas this difference for those in [34] exceeds 70 cm -1 .…”

supporting

confidence: 87%

“…Our atomic energies are in good agreement with the experimental ones, in contrast to those of [34]. Our data differ from the experimental values by not more than by 8 cm -1 whereas this difference for those in [34] exceeds 70 cm -1 . Our basis set for Cs was well optimized to reach a high accuracy for the Cs atomic states.…”

supporting

confidence: 87%

“…Such a good agreement between our results and those of [34] is not surprising since we used similar methods. The only differences between our work and theirs are the large basis set and the l-dependent cutoff radius used in our [34].…”

supporting

confidence: 85%

“…The spectroscopic constants (R e , D e , T e ) of the ground and low-lying states are presented in Tables 6 and 7 and compared with the data of other theoretical works. Table 6 presents a comparison between the available theoretical work [34] and our study. Our ground state equilibrium distance R e (7.91 a.u) and the dissociation energy D e (3542.82 cm -1 ) are in very good agreement with the results (8.12 a.u and 3176 cm -1 , respectively) of the available theoretical work of Ghanmi et al [34].…”

mentioning

confidence: 99%

“…Table 6 presents a comparison between the available theoretical work [34] and our study. Our ground state equilibrium distance R e (7.91 a.u) and the dissociation energy D e (3542.82 cm -1 ) are in very good agreement with the results (8.12 a.u and 3176 cm -1 , respectively) of the available theoretical work of Ghanmi et al [34]. The differences between our values and theirs are 0.21 a.u.…”

mentioning

confidence: 99%

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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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supporting

confidence: 87%

supporting

confidence: 87%

supporting

confidence: 85%

mentioning

confidence: 99%

mentioning

confidence: 99%

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Electronic states of CsLi and CsLi+ molecules

2011

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Theoretical study of low‐lying electronic states of the LiRb⁺ molecular ion: Structure, spectroscopy and transition dipole moments

Ghanmi

Farjallah

Berriche

2011

Int J of Quantum Chemistry

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The electronic structure and the spectroscopic properties for low-lying electronic states of the LiRb þ molecular ion, dissociating into Li (2s, 2p, 3s, 3p, 3d, 4s, and 4p) þ Rb þ and Li þ þ Rb (5s, 5p, 4d, 6s, 6p, 5d, and 7s), have been investigated using an ab initio approach based on non-empirical pse-udo potentials for the Li and Rb cores and parametrized l-dependent polarization potential. We have determined the adiabatic potential energy curves and their spectroscopic constants for many electronic states of 2 R þ , 2 P, and 2 D symmetries. A satisfying agreement, for the [a] C.

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One‐electron pseudopotential study of the alkali hydride cation NaH⁺: Structure, spectroscopy, transition dipole moments, and radiative lifetimes

Berriche

2012

Int J of Quantum Chemistry

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The structure and spectroscopic properties of the ground and the lowest excited electronic states of the alkali hydride cation NaH+ have been investigated using an ab initio approach. In this approach, a nonempirical pseudopotential for the Na+ core has been used and a core–core and a core‐valence correlation corrections have been added. The adiabatic potential energy curves and the molecular spectroscopic constants for numerous electronic states of 2Σ+, 2Π, and 2Δ symmetries, dissociating up to Na (4d) + H+ and Na+ + H (3d), have been calculated. As no experimental data are available, we discuss our results by comparing with the available theoretical calculations. A satisfying agreement has been found for the ground state with previous works. However, a clear disagreement between this study and the model potential work of Magnier (Magnier, J. Phys. Chem. A 2005, 109, 5411) has been observed for several excited states. Numerous avoided crossings between electronic states of 2Σ+ and 2Π symmetries have been found and analysed. They are related to the interaction between the potential energy curves and to the charge transfer process between the two ionic systems Na+H and NaH+. Furthermore, we provide an extensive set of data concerning the transition dipole moments from X2Σ+ and the 22Σ+ states to higher excited states of 2Σ+ and 2Π symmetries. Finally, the adiabatic potential energy curves of the ground (X2Σ+) and the first (22Σ+) excited states and the transition dipole moments between these states are used to evaluate the radiative lifetimes for the vibrational levels of the 22∑+ state for the first time. In addition to the bound–bound contribution, the bound‐free term has been evaluated and added to the total radiative lifetime. © 2012 Wiley Periodicals, Inc.

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Theoretical investigation on CsLi+ and CsNa+ ionic molecules

Cited by 23 publications

References 21 publications

Electronic states of CsLi and CsLi+ molecules

Electronic states of CsLi and CsLi+ molecules

Theoretical study of low‐lying electronic states of the LiRb⁺ molecular ion: Structure, spectroscopy and transition dipole moments

One‐electron pseudopotential study of the alkali hydride cation NaH⁺: Structure, spectroscopy, transition dipole moments, and radiative lifetimes

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Theoretical investigation on CsLi+ and CsNa+ ionic molecules

Cited by 23 publications

References 21 publications

Electronic states of CsLi and CsLi+ molecules

Electronic states of CsLi and CsLi+ molecules

Theoretical study of low‐lying electronic states of the LiRb+ molecular ion: Structure, spectroscopy and transition dipole moments

One‐electron pseudopotential study of the alkali hydride cation NaH+: Structure, spectroscopy, transition dipole moments, and radiative lifetimes

Contact Info

Product

Resources

About

Theoretical study of low‐lying electronic states of the LiRb⁺ molecular ion: Structure, spectroscopy and transition dipole moments

One‐electron pseudopotential study of the alkali hydride cation NaH⁺: Structure, spectroscopy, transition dipole moments, and radiative lifetimes