Theoretical study on the spectral properties of SiTe molecule excited states
The electronic structure of SiTe molecules is studied by multi-reference configuration interaction(MRCI)method,and the potential energy curves of 18 Λ-S states are obtained.The spectroscopic constants of electronic states are obtained by numerical integration method based on potential energy curve(PECs).The electric dipole moment(PDMs)of SiTe molecule was calculated and the effect of the change of electronic configuration on the PDMS was analyzed.In addition,the calculated potential energy curve shows that the 1 1Π and 1 3Π states and the five nearby electron states(13Σ+,13Δ,11Σ-,13Σ-,11Δ)are densely distributed in the energy region of 16 500～27 400 cm-1,and the neighboring electron states have a significant perturbation effect on the 13Π state.The relationship between electron configuration and the spin-orbit coupling1 matrix elements of 11Π and 13 Π and states is analyzed.Finally,the transition dipole moment(TDM)of 21Σ+-X1Σ+,13Π-13Δ,11Π-X1Σ+,13Π-13Σ-and 13Σ+-13Π and the radiation lifetimes of 11Π-X1Σ+and 21Σ+-X1Σ+are calculated.
potential energy curvespectroscopic constantselectronic configurationradiative lifetimes
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