Citation: Han Xing LIU. THEORETICAL STUDY OF DIATOMIC AND TRIATOMIC SYSTEMS OF COPPER CLUSTER[J]. Chinese Chemical Letters, ;1994, 5(7): 605-608. shu

THEORETICAL STUDY OF DIATOMIC AND TRIATOMIC SYSTEMS OF COPPER CLUSTER

Han Xing LIU

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

Received Date: 18 March 1994

The optimized geometries and the electronic structures of Cu₂ and Cu₃ were studied by DV-Xα method.The result shows the bond length of the diatomic system is 2.50 Å which has a little difference with the experiment but it is in agreement with other theoretical methods such as CI,RESCF.In this investigation we find two nearly-degenerate candidates for the ground state of triatomic system,that the linear geometry state is slightly more stable than the bent isosceles triangular structure(²B₂).The result is in good agreement with the ESR spectroscopy obtained by Howard.The difference of energy levels of diatomic system was calculated for the measurement of the orbital interactions of the Cu(4s) and Cu(3d).The total densities of the states of triatomic system are presented to show the electronic structure varying with angle 2θ.
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