引用本文:
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.
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.
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.
THE GEOMETRY AND ORBITAL INTERACTIONS OF TRIATOMIC CLUSTERS OF Cu, Ag,Au (I)
摘要:
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.
English
THE GEOMETRY AND ORBITAL INTERACTIONS OF TRIATOMIC CLUSTERS OF Cu, Ag,Au (I)
Abstract:
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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