摘要
The optimized geometries and the electronic strctures of Cu2 and Cu3 werestudied by DV-Xa method .The result shows the bond length of diatomic system is 2.50 Awhich has a lithe 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 triatomc system .that the linear geometry state is slighty more stable than the bent isosceles triangular structure (2B2).The result is in good agreement with the ESRspectroscopy obtained by Howard.The difference of energy levels of diatomic system was calculated for the measurement of the orbital interactions of Cu(4s) and Cu(3d) .The total densities of the states of the states of triatomic system are presented to show the electronic structure varying with angle 2θ.
The optimized geometries and the electronic strctures of Cu2 and Cu3 werestudied by DV-Xa method .The result shows the bond length of diatomic system is 2.50 Awhich has a lithe 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 triatomc system .that the linear geometry state is slighty more stable than the bent isosceles triangular structure (2B2).The result is in good agreement with the ESRspectroscopy obtained by Howard.The difference of energy levels of diatomic system was calculated for the measurement of the orbital interactions of Cu(4s) and Cu(3d) .The total densities of the states of the states of triatomic system are presented to show the electronic structure varying with angle 2θ.
