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

Joumana Assaf; Rima Assaf; Fouad El Haj Hassan

doi:10.1007/s00894-022-05157-0

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

J Mol Model. 2022 May 26;28(6):170. doi: 10.1007/s00894-022-05157-0.

Authors

Joumana Assaf^{1

2}, Rima Assaf³, Fouad El Haj Hassan⁴

Affiliations

¹ Doctoral School of Sciences and Technology, (EDST), PRASE, Lebanese University, Beirut, Lebanon. jassaf@crdp.org.
² Center for Educational Research and Pedagogical Development, CRPD, Dekwaneh, Lebanon. jassaf@crdp.org.
³ Faculty of Engineering-Branch (III), Lebanese University, Hadat Campus, Beirut, Lebanon.
⁴ Doctoral School of Sciences and Technology, (EDST), PRASE, Lebanese University, Beirut, Lebanon.

PMID: 35618856
DOI: 10.1007/s00894-022-05157-0

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 ([Formula: see text],[Formula: see text], [Formula: see text], [Formula: see text]) 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.

Keywords: (2 s+1)Λ(±) states; LaF; SOC effect; Spectroscopic constants; Ω(±) states.