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Whangbo, Hoffmann和Woodward用EHMO为基础的晶体轨道法对图1所示的三种一维周期性梯形链多聚氰(Paracyanogen)模型计算得到,这三种结构的多聚氰由于能带交叠,应具有金属导电性,而不是Paushkin等人认为的这类多聚物材料的导电性在半导体范围;或者这类材料不取图1所示的结构。Bredas等人用VEH(Valence effective Hamiltonian)对
Whangbo, Hoffmann, and Woodward calculated the three one-dimensional periodic trapezoidal chain polycyclic cyanide (Paracyanogen) models shown in Figure 1 using the EHMO-based crystal orbital method. The three structures of the polycyanols, due to band overlap , Should have metal conductivity, rather than the conductivity of such polymeric materials as Paushkin et al. Suggest is in the semiconductor range; or such materials do not take the structure shown in FIG. Bredas et al. Used VEH (Valence effective Hamiltonian) pairs