Theoretical study on the spectrum properties of tellurium iodide cation

Abstract

The molecular potential energy function plays an important role in many fields. In this paper, the icMRCI + Q method was utilized to compute the potential energy and dipole moments for 22 Λ-S states and 51 Ω states of the TeI⁺ system. Two basis sets (AVQZ-PP and AWCVQZ-PP) were employed to compute the TeI⁺ system, with the results indicating that the AVQZ-PP basis set yielded more accurate results. Therefore, all calculations in this paper are based on this basis set. Furthermore, to ensure the accuracy of the results, a comparison was conducted on the spectral parameters of the ground state and two excited states of the molecular ion within the same main group. Given the significant impact of spin–orbit coupling, as indicated by the calculated SO matrix elements, our discussion will predominantly center on the avoidance of crossovers in the Ω states. Finally, the Franck-Condon factors, Einstein coefficients and radiative lifetime between these two states were calculated from the data of the transition between the $X^3{\Sigma }_{0^{+}}^{-}\leftrightarrow 1^1{\Sigma }_{0^{+}}^{+}$ of the TeI⁺ molecule.