ZnH分子低激发态振动能级和预解离的理论研究

Theoretical study on the vibrational level and predissociation of the low lying excited states for ZnH molecule

基于含Davidson修正的多参考组态相互作用方法(MRCI+Q)获得的ZnH分子势能曲线,给出了较低激发态A^2Π,B^2Σ+,C^2Σ+,1~4Σ+和1~4Π态的垂直激发能和主要组态,并通过求解该分子的核运动Schr?dinger方程,给出了束缚态A2Π,B2Σ+和C2Σ+的振动能级和转动常数。理论计算表明:激发态A^2Π,B^2Σ+和C^2Σ+与基态X2Σ+的零振动能级的能量间隔分别为23 656,27 927和41 687 cm-1,C2Σ+态的v≥1振动能级会发生预解离,这些与已有实验相符合。

Based on the potential energy curves of ZnH molecule at the multi-reference configuration interaction including Davidson correction （MRCI＋Q） level, the vertical excitation energy and main configuration of the low lying excited states A^2 Π , B^2 Σ ＋,C^2 Σ ＋,14 Σ ＋ and 14 Π were obtained. By solving the one-dimension nuclear Schr？dinger equations, the vibrational levels and rotational constants of the bound states A^2 Π ,B^2 Σ ＋and C^2 Σ ＋ were given out. The theoretical results show that the energy gap of v=0 vibrational level of the bound state X2 Σ ＋and the excited states A^2 Π ,B^2 Σ ＋ as well as C^2 Σ ＋ are 23 656,27 927 and 41 687 cm^-1, respectively, and the predissociation for the C^2 Σ ＋（v ≥1） vibrational levels can occur, which agree well with the previously experimental data.