Li_2簇上束缚H_2的振动频率红移

RED SHIFT OF THE VIBRATIONAL FREQENCY FOR H_2 BONDED ON Li_2 CLUSTER

用 ab initio SCF 方法计算了 Li_2原子簇上束缚 H_2的振动力常数及键长曲线,给出了 Li_2-H_2体系的电子结构,结果表明,H_2的非解离缔合态导致束缚H_2伸缩振动频率的红移,这种现象对 H_2的表面解离吸附起着重要作用。用离域收缩概念对这种现象作了定性解释。

In this paper,the vibrational force constant curve of H_2 bonded on Li_2 cluster and the electronic structure of H_2-Li_2 system have been calcu- lated by means of ab initio Self-Consistent-Field method.The results sho- wed that red shift of the vibrational frequency for H_2 bonded on Li_2 cluster was caused_2by its non-dissociative adsorption state.This phenomenon plays an important rule over chemical dissorption of adsorbed H_2 on lithi- um surface.A qualitative explanation was made with nolocaled contract concept developed by Ruedenberg.