Electronic Structures of Polymers Using the Tight‐Binding Approximation. II. Polyethylene and Polyglycine by the CNDO Method
Electronic Structures of Polymers Using the Tight‐Binding Approximation. II. Polyethylene and Polyglycine by the CNDO Method
复制标题
使用 CNDO 方法的紧结合近似 II 的聚合物电子结构。
DOI：
--
复制
发表时间：
1970
期刊：
影响因子：
--
通讯作者：
A. Imamura
中科院分区：
文献类型：
--
作者：
H. Fujita;A. Imamura
使用 CNDO/2 方法通过紧束缚近似推导了聚合物电子结构的计算公式。这种形式被应用于计算全反式构象的聚乙烯和α螺旋形式的聚甘氨酸的电子结构。对于聚乙烯，进行构象分析以获得与实验结果相当好的一致性。我们的构象分析结果也与本系列论文中已发表的扩展休克尔方法的计算结果相当一致。研究发现聚甘氨酸的电子结构反映了α-螺旋形式氢键形成的影响。
Formulas for the calculation of the electronic structure of polymers were derived by the tight‐binding approximation using the CNDO/2 method. This formalism was applied to the calculation of the electronic structure of polyethylene in the all‐trans conformation and polyglycine in the α‐helix form. For polyethylene, conformation analysis was carried out to obtain a fairly good agreement with the experimental results. The results of our conformation analysis were also in fair agreement with the calculation by the extended Huckel method which had already been published in this series of papers. The electronic structure of polyglycine was found to reflect the effect of the hydrogen bond formation in the α‐helix form.