Citation: Han Xing LIU. THE GEOMETRY AND ORBITAL INTERACTIONS OF TRIATOMIC CLUSTERS OF Cu, Ag,Au (I)[J]. Chinese Chemical Letters, ;1994, 5(7): 609-612. shu

THE GEOMETRY AND ORBITAL INTERACTIONS OF TRIATOMIC CLUSTERS OF Cu, Ag,Au (I)

Han Xing LIU

Advanced Materials Research Institute, Wuhan University of Technology, Wuhan, 430070

Received Date: 7 April 1994

In this paper,the total energies and the density of the states of triatomic systems of Cu.Ag.and Au were calculated by discret-variational Xα method.Furthermore,the optimized geometry of triatomic copper,silver,and gold clusters were obtained.The results showed that the optimized geometry of Cu₃ was different from that of Ag₃.and Au₃.Cu₃ cluster has two nearly-degenerate candidates for the ground state.Ag₃ and Au₃ clusters have bent isosceles triangular structure only.The ground configuration for the triatomic clusters is 7a₁²5b₂¹,and the ground state is ²B₂.The present evidences are in agreement results with the experimental and with those by other complex theoretical method.
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