Calculation of the transfer integrals in Wannier representation for a planar trans-polyacetylene chain  

作　　者：TONG Guo ping (Institute of Theoretical Physics, Zhejiang Normal University, Jinhua 321004, P. R. of China) 

出　　处：《原子与分子物理学报》2003年第2期219-222,共4页Journal of Atomic and Molecular Physics

基　　金：Keysubjectfosteredbyzhejiangprovince

摘　　要：In this paper, the electronic transfer integrals, the energy gap, and the bandwidth of a planar trans polyacetylene chain are calculated in Wannier representation, in which a combination of the wave function of hydrogen like atoms is used to stand for the Wannier function. When the effective nuclear charge number Z = 2.125 and the distortion amplitude of the carbon sites u =0.0038 nm, the nearest, next, and third neighbor hopping energies obtained are -3.224 78 eV, -2.388 61 eV, 0.148 14 eV, 0.006 65 eV, and 0.006 50 eV, respectively. The energy bandwidth and gap corresponding to these values are W d =11.19 eV and E g =1.70 eV, respectively. These results coincide with the experimental values.In this paper, the electronic transfer integrals, the energy gap, and the bandwidth of a planar trans polyacetylene chain are calculated in Wannier representation, in which a combination of the wave function of hydrogen like atoms is used to stand for the Wannier function. When the effective nuclear charge number Z = 2.125 and the distortion amplitude of the carbon sites u =0.0038 nm, the nearest, next, and third neighbor hopping energies obtained are -3.224 78 eV, -2.388 61 eV, 0.148 14 eV, 0.006 65 eV, and 0.006 50 eV, respectively. The energy bandwidth and gap corresponding to these values are W d =11.19 eV and E g =1.70 eV, respectively. These results coincide with the experimental values.

关 键 词：聚乙炔 分子链 分子结构 积分变换 计算 

分 类 号：O632.17[理学—高分子化学] O561.1[理学—化学]