Ab initio calculations of electronic structure of the BaCs molecule: adiabatic potential energy curves, spectroscopic constants, spin–orbit effect and permanent and transition electric dipole moments

Ladjimi, Hela; Farjallah, Mohamed; Mlika, R.; Allouche, Abdul‐Rahman; Berriche, H.

doi:10.1007/s00214-019-2443-0

Cited by 5 publications

(3 citation statements)

References 44 publications

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“…There have been many theoretical and experimental studies of the Alk-AE dimers. − ,,− As the present study is focused on LiMg, we briefly summarize the gas-phase spectroscopic work that has been carried out on the Li-AE series. Electronic spectra have been recorded for LiBe, LiMg, , LiCa, ,, LiSr, ,, and LiBa. , With the exception of LiMg, a subset of the spectra for each dimer has been recorded at the level of rotational resolution.…”

Section: Introductionmentioning

confidence: 99%

Electronic Spectroscopy and Photoionization of LiMg

Persinger

Han

2021

J. Phys. Chem. A

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Dimers consisting of an alkali metal bound to an alkaline earth metal are of interest from the perspectives of their bonding characteristics and their potential for being laser cooled to ultracold temperatures. There have been experimental and theoretical studies of many of these species, but spectroscopic data for LiMg and the LiMg+ cation are sparse. In this study, rotationally resolved electronic spectra for LiMg are presented. The ground state is confirmed to be X12Σ+ and observations of low-lying electronically excited states are reported for the first time. Reexamination of transitions in the near-UV spectral range indicates that previous band assignments should be revised. Two-color laser excitation techniques were used to determine an ionization energy of 4.7695(4) eV. This value is 1.2 eV below the previously reported experimental estimate. Vibrationally resolved spectra were obtained for LiMg+, yielding molecular constants that were consistent with a substantial strengthening of the bond on ionization.

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Section: Introductionmentioning

confidence: 99%

Electronic Spectroscopy and Photoionization of LiMg

Persinger

Han

2021

J. Phys. Chem. A

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“…For the accurate results, we optimized and adjusted the relativistic spin-orbit coefficient for two atoms Ba and Li. The used coefficients are 1.6353444739 and 0.4556898932 for c p and 0.2941076339 and −0.0065953068 for c d for Ba atom [51] and −0.7306300 for Li atom. With the projection of spin angular momentum (S) along the internuclear axis, the spin-orbit interaction correlated the angular momentum orbital (L) with the spin angular momentum (S).…”

Section: Computational Approachmentioning

confidence: 99%

“…The Einstein A coefficients, representing radiative transition probabilities, as well as the radiative lifetimes of alkali-alkaline-earth systems have been computed and extensively documented in prior studies [31,50,51].…”

Section: Computational Approachmentioning

confidence: 99%

Electronic structure of ground and low-lying excited states of BaLi⁺ molecular ion: spin-orbit effect, radiative lifetimes and Franck-Condon factor

Akkari,

Zrafi,

Ladjimi

et al. 2024

Phys. Scr.

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The study of BaLi+ and its reactivity plays a crucial role in advancing our understanding of chemical bonding or reaction mechanisms.The aim of this work is to represent a complete and extended theoretical study of BaLi+ molecular ion including ground and highly excited electronic states of1,3Σ, 1,3Π and 1,3Δ symmetries, dissociated to the first seven dissociation limits. Thecorresponding potential energy curves (PECs), permanent and transition dipole moments have been investigated. These calculations were performed using the multireference configuration interaction (MRCI) method in combination with optimized basis sets and non-empirical pseudopotentials (ECP) for both Ba and Li atoms.Afterwards, the Spin-Orbit (SO) operator is incorporated in valence MRCI calculation using optimized relativistic spin-orbit pseudo-potentials and 16 Ω states are generated and splitted into Λ-S states.The SO effect gives rise to a more complicated structure of electronic states presented in PEC and permanent and transition dipole moments. Nonadiabatic coupling matrix elements between the five lowest 1Σ+ states are also presented for the nonrelativistic results. Based on the vibrational radiative lifetime and Franck-Condon calculation, the possibilities of laser cooling of this system have been also discussed.

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Ab-initio study of the ground and low-lying excited states including the spin-orbit effect of RbBa molecule and laser cooling feasibility

Ladjimi

Zrafi

Allouche

et al. 2020

Journal of Quantitative Spectroscopy and Radiative Transfer

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Ab initio calculations of electronic structure of the BaCs molecule: adiabatic potential energy curves, spectroscopic constants, spin–orbit effect and permanent and transition electric dipole moments

Cited by 5 publications

References 44 publications

Electronic Spectroscopy and Photoionization of LiMg

Electronic Spectroscopy and Photoionization of LiMg

Electronic structure of ground and low-lying excited states of BaLi⁺ molecular ion: spin-orbit effect, radiative lifetimes and Franck-Condon factor

Ab-initio study of the ground and low-lying excited states including the spin-orbit effect of RbBa molecule and laser cooling feasibility

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Ab initio calculations of electronic structure of the BaCs molecule: adiabatic potential energy curves, spectroscopic constants, spin–orbit effect and permanent and transition electric dipole moments

Cited by 5 publications

References 44 publications

Electronic Spectroscopy and Photoionization of LiMg

Electronic Spectroscopy and Photoionization of LiMg

Electronic structure of ground and low-lying excited states of BaLi+ molecular ion: spin-orbit effect, radiative lifetimes and Franck-Condon factor

Ab-initio study of the ground and low-lying excited states including the spin-orbit effect of RbBa molecule and laser cooling feasibility

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Electronic structure of ground and low-lying excited states of BaLi⁺ molecular ion: spin-orbit effect, radiative lifetimes and Franck-Condon factor