分子电子结构和形状共振中的原子轨道杂化效应

Effects of Atomic Orbital Hybridization on Molecular Electronic Structure and Shape Resonance

本文以双原子分子C_2,CN,N_2,NO,O_2和F_2为例,讨论了分子电子结构和形状共振中的原子轨道杂化效应,我们根据多重散射自恰场理论方法,具体计算了这些分子的电子结构,以及其fσ通道的形状共振能量,展示了原子轨道杂化效应。本文还讨论了形状共振能量随原子核间距的变化规律,发现共振动能和核间距的平方成反比。

Based on the multiple-scattering self-consistent-field theory, we have studied the effects of atomic orbital hybridization on molecular electronic sttructure and shape resonance for diatornic molecules C_2, CN, N_2, NO, O_2, and F_2. The dependence of the shape resonance en-ergy on interatomic distance has been disscussed.