WSEAS Transactions on Electronics
Print ISSN: 1109-9445, E-ISSN: 2415-1513
Volume 14, 2023
Electronic Structure Studies with Spin-Orbit Coupling Effect of the Molecule TlI
Authors: , ,
Abstract: To study the low–lying electronic states of the TlI molecule, the electronic structure of this molecule has been investigated via an ab initio Complete Active Space Self Consistent Field and the Multireference Configuration Interaction with Davidson correction calculation (CASSCF/MRCI+Q). In the representations of $$^{2s+1}Λ^{(+/−)}$$ and $$Ω^{(±)}$$, the adiabatic potential energy curves (PECs) along with static and transition dipole moment (DM) curves for 19 low-lying electronic states for TlI molecule have been investigated. For the low-lying electronic states of this molecule, the spectroscopic constants Re, Te, ωe, and Be, are provided. Based on the data obtained, this molecule is not a candidate for a Doppler laser cooling study.
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Keywords: ab initio calculation, electronic structure, spin-orbit coupling, potential energy curves, dipole moment, spectroscopic constants, diatomic molecule
Pages: 129-134
DOI: 10.37394/232017.2023.14.15