Valence Electron Only AB Initio and CI Studies on the Interaction Between Cu₂ Cluster and H₂

In this paper, the pseudo-potential method as well as CI （Configuration Interaction） was used to study the nature of interaction of Cu₂ cluster with H₂ by PSHONDO and CIPSI programs; from the results of calculations of main possible ways of approaching we found that Cu₂ cluster and H₂ molecule （both in ground states） are repellent and they can not even form weak chemical bond; that is hydrogen molecule can not dissociate chemisorptively on Cu₂ cluster. This conclusion is in good agreement with known experimental results, and is explained in view of frontier orbital theory.