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Ab-initio study of the electronic structure of LaF including spin–orbit coupling

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Abstract

Spectroscopic investigation of lanthanum monofluoride molecule LaF is carried out by ab-initio methods and all the observed band systems are predicted through the fine structure of LaH. This structure consisted of 67 Ω(±) states is calculated by taking into account the spin–orbit coupling effect of lanthanum. Therefore, these Ω(±) states are degenerated from 33 low-lying 1,3Λ(±) states below 33,200 cm−1. The potential energy curves (PECs) of 1,3Λ(±) and Ω(±) states are displayed in the range of internuclear distance from 1.40 to 3.00 Å and their spectroscopic constants (\({R}_{e}\),\({T}_{e}\), \({\omega }_{e}\), \({\omega }_{e}{\chi }_{e}\)) are reported. Moreover, the permanent and the transition dipole moments are plotted as a function of internuclear distance. Furthermore, the composition of the Ω(±) state-wave functions in terms of Λ-S parent states is calculated at the equilibrium internuclear distance of the ground state. Furthermore, through calculating the splitting energy between the spin–orbit components of a 3Λ(±) state, Hund’s case of many states involved in the observed band systems is determined.

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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Doctoral School of Sciences and Technology, (EDST), PRASE, Lebanese University, Beirut, Lebanon

    Joumana Assaf & Fouad El Haj Hassan

  2. Center for Educational Research and Pedagogical Development, CRPD, Dekwaneh, Lebanon

    Joumana Assaf

  3. Faculty of Engineering-Branch (III), Lebanese University, Hadat Campus, Beirut, Lebanon

    Rima Assaf

Authors
  1. Joumana Assaf
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  2. Rima Assaf
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  3. Fouad El Haj Hassan
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Contributions

All authors contributed to the study conception and design. Data collection and analysis were performed by Joumana Assaf. The first draft of the manuscript was written by Joumana Assaf and all authors commented on previous versions of the manuscript. Fouad El Haj Hassan read and approved the final manuscript.

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Correspondence to Joumana Assaf.

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Assaf, J., Assaf, R. & Hassan, F.E.H. Ab-initio study of the electronic structure of LaF including spin–orbit coupling. J Mol Model 28, 170 (2022). https://doi.org/10.1007/s00894-022-05157-0

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  • DOI: https://doi.org/10.1007/s00894-022-05157-0

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