Theoretical study on spectroscopic properties of PbI
The study of lead halide molecules is not only helpful to explore the microstructure of high Z element molecules,but also plays an important role in understanding the energy level structure and spectral properties of high Z element molecules.Therefore,all 23 Λ-S states corresponding to the three dissociation limits of PbI molecular system are studied in detail by using high-precision multi-reference configuration interaction method(MRCI).In order to ensure the accuracy and reduce the calculation error,the inner shell-valence shell electron correlation effect(CV)and Davidson correction(+Q)are considered in the calculation.According to the theoretically calculated value of the eigen-energy,the potential energy curves(PECs)of 23 Λ-S states corresponding to the lowest three dissociations limits of the PbI molecule are drawn,and the spectral constants of the bound states are calculated.The calculation results are in good agreement with some previous studies.In addition,the electric dipole moment(DMs)of the 23 Λ-S states are calculated,and the variations of DMs are discussed.The transition dipole moment(TDMs)between the excited state and the ground state,the Frank Condon factor(FCFs)between these electronic states,and the radiative lifetime of the bound excited state are calculated.
PbI moleculepotential energy curvespectral constantradiative lifetime
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