Theoretical study of potential energy curve and spectroscopic constant of low excited state of SeO molecule
The potential energy curve(PECs)of the lowest dissociation limit of SeO molecules is calculated by using the multi-reference configuration interaction method(MRCI).To improve the accuracy of the computations,Davidson correction(+Q),the core-valence(CV)electrons correlations and the spin-orbit coupling(SOC)effect are considered.The dipole moment curves(DMs)of the electronic states are determined by MRCI level.The spectroscopic properties of six typical bound states of SeO molecules(X3Σ-,a1Δ,b 1Σ+,c1Σ-,A3 Δ and B3Σ+)are computed and analyzed.The results are in good agreement with the previous experimental values.The Q states of SeO molecules are obtained,and the potential energy curves of the Q states are drawn considering the modification of the electron structure by the SOC effect.The predissociation pathway of the vibrational levels of many crossing states is discussed.
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