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本文对电荷转移复合分子晶体 TMPD·(TCNQ)_2 的电子能带进行了计算。在计算中将 TMPD 及 TCNQ 分别作为准一维分子柱来处理。所用计算方法为 EHMO/LCAO-MO-CO 方法。计算结果再次证实我们在前文给出的规律,即分子晶体能带的位置由其孤立分子相应分子轨道能级的位置决定,而能带宽度由相邻分子的相应分子轨道间的相互作用决定。本文还对该晶体的能带结构及其与室温电导率的关系进行了讨论,并与 NMP·TCNQ 和 TTF·TCNQ 晶体的进行比较。
In this paper, the electron band of charge-transfer complex molecular crystal TMPD · (TCNQ) _2 has been calculated. In the calculation of TMPD and TCNQ were treated as quasi-one-dimensional molecular column. The calculation method used is the EHMO / LCAO-MO-CO method. The calculation again confirms our previous rule that the energy band of a molecular crystal is determined by the position of the molecular orbital energy level of its isolated molecule, which is determined by the interaction between the corresponding molecular orbitals of adjacent molecules. The band structure of this crystal and its relationship with room temperature conductivity were also discussed in this paper and compared with those of NMP · TCNQ and TTF · TCNQ crystals.