A priori electronic structure calculations on highly conducting polymers. I. Hartree–Fock studies on cis‐ and trans‐polyacetylenes (polyenes)
A priori electronic structure calculations on highly conducting polymers. I. Hartree–Fock studies on cis‐ and trans‐polyacetylenes (polyenes)
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高导电聚合物的先验电子结构计算 I. Hartree-Fock 对顺式和反式聚乙炔（多烯）的研究。
DOI：
10.1063/1.440616
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发表时间：
1980
影响因子：
4.4
通讯作者：
S. Suhai
中科院分区：
文献类型：
--
作者：
S. Suhai
本文报道了五种不同聚乙炔模型的先验Hartree-Fock电子结构计算结果。所有重要的单电子和双电子相互作用（包括正确和非局部交换）的矩阵元素都被精确地计算在~ 120个CH单位的区域内，直到聚乙炔的每一个相关的物理性质都正确地收敛。交替结构在能量上对反式和顺式异构体都有利，其中最稳定的是顺式-反式异构体。讨论了聚乙炔的各种单电子和多电子性质以及获得合理定域万尼尔函数的可能性。
Results of a priori Hartree–Fock electronic structure calculations on five different polyacetylene models are reported. All significant matrix elements of the one‐ and two‐electron interactions (including the correct and nonlocal exchange) were exactly calculated for a region of ∼120 CH units until every relevant physical property of the polyacetylenes properly converged. The alternating structures are found to be energetically favorable for both the trans‐ and cis‐isomer in this work, the most stable model being the cis‐transoid one. Various one‐ and many‐electron properties as well as the possibilities to obtain reasonably localized Wannier functions for polyacetylenes are discussed.