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本文利用直接法和应用分子力学与图形技术结合的尝试法,测定了取向无序的三聚噻吩TCNQ复合物的晶体结构,采用0PEC程序对复合物晶体进行堆积分析和堆积能的计算。
In this paper, using the direct method and the combination of molecular mechanics and graphic techniques try to determine the crystal structure of disordered triarythiophene TCNQ complex, using 0PEC program for the accumulation analysis and calculation of the bulk energy.