The relativistic pseudopotential CASSCF/CI calculation has been performed for the ground state (X 1Σ ＋ ) and a few low-lying excited states (A 3Π,B 3Σ ＋,C1Π and D 1Σ ＋ ) of van der Waals molecule ZnNe.The electronic structure,the potential energy curves and the spectra constants of the states have been obtained.For the ground state (X 1Σ＋),the equilibrium distance(Re=0.43nm) obtained in this paper is in well agreement with the corresponding experimental value (0.43nm) and the dissociation energy (De=79cm－1) is good comparing with the experimental value (23.4cm－ 1).For the other states (A 3Π,B 3Σ ＋,C 1Π and D 1Σ ＋ ),the Re is 0.425,0.55,0.40 and 0.55nm,respectively and the De is 74.6,unstable,232.53 and 129.45cm－ 1 respectively.We think that these values are reasonable comparing with those of the similar molecule such as CdNe,although the corresponding experimental values are unavailable.The potential curves show that the wells of Π states are deeper than those of the corresponding Σ states,and the bond lengths of Π states are shorter than those of the corresponding Σ states.From the electronic structure analysis,the bonds of ZnNe for the low-lying states can be described as the static charge attractive force which stems from atomic charge transfer produced by atomic orbital overlaps as well as van der Waals′ force.%用相对论赝势CASSCF/CI方法,对ZnNe的基态（X1∑＋）和低激发态（A3∏、B3∑＋、C1∏和D1∑＋）进行了计算,得出了它们的电子结构,势能曲线及光谱常数.计算结果表明,ZnNe的基态分子是范德华分子；它的几个低激发态分子中的主要作用力为范德华力,这些态的分子仍为范德华分子.
展开▼
