The electronic structures of 18 electronic states corresponding to the lowest dissociation limit Ge(3Pg)+S(3Pg)of GeS are calculated by using a high-precision multi-reference configuration interaction method(MRCI).In order to obtain the accurate results,core-valence(CV)and Davidson correction(+Q)are considered in the calculation.Based on the theoretical calculation of the intrinsic energy of the electron state and the principle of avoided crossing between the same symmetric electron states,the potential energy curves(PECs)corresponding to the lowest dissociation limit of all 18 electronic states are drawn.At the same time,the spectroscopic constants of the bound states are determined by solution of the radial Schrodinger equation,which in good agreement with the previous experimental results.The dipole moments(DMs)of A-S states are calculated at MRCI level and the variation with inter-nuclear distance are analyzed.Finally,the transition properties of GeS molecules from ground state to low excited state(11 Π-X1∑+,11∑+-X1E+)are studied,including dipole moment(TDMs),Frank-Condon factors(FCFs)and radiative lifetimes.
关键词
GeS分子/势能曲线/光谱常数/辐射寿命
Key words
GeS molecule/potential energy curves/spectroscopic constants/radiative lifetimes
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