Theoretical calculation of the electronic structure of the molecule LiRb including the spin–orbit interaction

Korek, Mahmoud; Younes, Ghassan; AL-Shawa, S.

doi:10.1016/j.theochem.2008.12.006

Cited by 32 publications

(76 citation statements)

References 49 publications

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“…Schematic of the PA and REMPI process, with selected potential energy curves relevant to this work plotted from ab initio calculations of Korek et al [19]. PA molecules decay to the a 3  + state and are resonantly ionized by a pulsed laser through the 3 3  or 4 3  + intermediate electronic state.…”

Section: Fig 1 (Color Online) (A)mentioning

confidence: 99%

“…In order to assign the line positions to vibrational levels of an excited electronic state, we make use of the results of the ab initio calculations of LiRb PECs by Korek et al [19], which include spin-orbit interaction. We employ the potential curve of the a 3  + state calculated by Ivanova et al [13] for calculations of the energy spacing between vibrational levels v" of the ground state, and LEVEL 8.0 [26] to calculate electronic state vibrational levels and Franck-Condon factors.…”

Section:   Vibrational Levels and Spin-orbit Componentsmentioning

confidence: 99%

“…Our REMPI spectra, however, reveal a slightly different picture: we observe only three out of four spin-orbit components, and the spacing E  between the components of the triplet structures appears to be nearly equal. While we use the diabatic PECs from Korek et al [19] to aid our assignment of the spin-orbit components (see Figure 3b), the qualitative differences between calculated and observed levels makes these assignments tentative. We hope that our measurements will motivate development of an improved model for the 3 3  state.…”

Section:   Vibrational Levels and Spin-orbit Componentsmentioning

confidence: 99%

“…We tentatively assign v  ' starting with 0 because in our REMPI spectra we do not [19] We also use the calculated vibrational spacings G th of Ref. [19] to aid in assigning the vibrational levels of the 3 3  state.…”

Section:   Vibrational Levels and Spin-orbit Componentsmentioning

confidence: 99%

“…[16] and [17]. These studies have been guided by the results of several ab initio calculations [18,19,20].…”

Section: Introductionmentioning

confidence: 99%

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Formation of ultracold 7Li85Rb molecules in the lowest triplet electronic state by photoassociation and their detection by ionization spectroscopy

Altaf

Dutta

Lorenz

et al. 2015

The Journal of Chemical Physics

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We report the formation of ultracold 7 Li 85 Rb molecules in the a 3 Σ + electronic state by photoassociation (PA) and their detection via resonantly enhanced multiphoton ionization (REMPI). With our dual-species Li and Rb magneto-optical trap (MOT) apparatus, we detect PA resonances with binding energies up to ~62 cm -1 below the 7 Li 2s 2 S 1/2 + 85 Rb 5p 2 P 1/2 asymptote. In addition, we use REMPI spectroscopy to probe the a 3  + state and excited electronic 3 3  and 4 3  + states, and identify a 3  + (v" = 7 -13), 3 3  (v  ' = 0 -10) and 4 3  + (v  ' = 0 -5) vibrational levels. Our line assignments agree well with ab initio calculations. These preliminary spectroscopic studies on previously unobserved electronic states are crucial to discovering transition pathways for transferring ultracold LiRb molecules created via PA to deeply bound rovibrational levels of the electronic ground state.

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Section: Fig 1 (Color Online) (A)mentioning

confidence: 99%

Section:   Vibrational Levels and Spin-orbit Componentsmentioning

confidence: 99%

Section:   Vibrational Levels and Spin-orbit Componentsmentioning

confidence: 99%

Section:   Vibrational Levels and Spin-orbit Componentsmentioning

confidence: 99%

“…[16] and [17]. These studies have been guided by the results of several ab initio calculations [18,19,20].…”

Section: Introductionmentioning

confidence: 99%

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Formation of ultracold 7Li85Rb molecules in the lowest triplet electronic state by photoassociation and their detection by ionization spectroscopy

Altaf

Dutta

Lorenz

et al. 2015

The Journal of Chemical Physics

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Radial Coupling and Adiabatic Correction for the LiRb Molecule

Jendoubi

Berriche

Ouada

et al. 2011

Advances in the Theory of Quantum Systems in Chemistry and Physics

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http://link.springer.com/chapter/10.1007%2F978-94-007-2076-3_24The radial couplings between the adiabatic states dissociating into Rb(5s, 5p, 4d, 6s, 6p, 5d, 7s, 6d) + Li(2s, 2p), Li++Rb− and Li−+Rb+ determined from accurate diabatic and adiabatic previous data for the LiRb molecule. The accuracy of adiabatic and diabatic results is shown by a comparison with previous ab initio calculations and experimental results. To evaluate the radial couplings we have used two methods which are numerical differentiation of the rotation matrix connecting the diabatic and adiabatic representations and the Hellmann-Feynman expression. The first and second derivatives present many peaks, associated to neutral-neutral and ionic-neutral crossings in the diabatic representation. These peaks can be interpreted from the diabatic potential energy curves. The radial coupling is then used to determine the adiabatic correction for several electronic states of LiRb molecule. This correction is about 100 cm− 1 for some electronic states around particular distances related to avoided crossings and peaks of the second derivative. It is added to the Born-Oppenheimer potential energy curves to estimate the change in spectroscopic constants, which is significant mainly for the higher excited states. The vibrational levels are evaluated using corrected and uncorrected potential energies to determine the vibronic shift for the 1Σ+ and 3Σ+ states. This shift, which is the difference between the adiabatic levels and the corrected ones, has been determined for 20 singlet and triplet Σ+ states. A shift of order 10 cm− 1 for some vibrational levels is observed, which shows the breakdown of the Born-Oppenheimer approximation

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Systematic Study of the Electronic Properties and Trends in the LiX (X=Na, K, Rb, Cs and Fr) Molecules

Bellayouni¹,

Jendoubi²,

Mabrouk³

et al. 2014

Advances in Quantum Chemistry

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Theoretical calculation of the electronic structure of the molecule LiRb including the spin–orbit interaction

Cited by 32 publications

References 49 publications

Formation of ultracold 7Li85Rb molecules in the lowest triplet electronic state by photoassociation and their detection by ionization spectroscopy

Formation of ultracold 7Li85Rb molecules in the lowest triplet electronic state by photoassociation and their detection by ionization spectroscopy

Radial Coupling and Adiabatic Correction for the LiRb Molecule

Systematic Study of the Electronic Properties and Trends in the LiX (X=Na, K, Rb, Cs and Fr) Molecules

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