Ab initio studies on polymers. V. All‐trans‐polyethylene
Ab initio studies on polymers. V. All‐trans‐polyethylene
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V.全反式聚乙烯从头开始研究。
DOI：
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发表时间：
1981
期刊：
影响因子：
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通讯作者：
A. Karpfen
中科院分区：
文献类型：
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作者：
A. Karpfen
在Hartree-Fock近似下，采用从头计算晶体轨道方法研究了全反式构象下无限长聚乙烯链的电子基态.最小和双zeta质量的高斯基组已被用来评估平衡几何形状和纵向弹性模量的这个模型系统。当rCC = 2.952 bohr，rCH = 2.082 bohr，θ CCC = 112.2°，θ HCH = 107.4°时，结构最稳定，纵向弹性模量为345 GPa。基组的依赖性和晶格和截断的电子能带结构的影响进行了深入的讨论。随后进行了包括极化函数在内的计算，以获得接近Hartree-Fock极限质量的电子能带结构和态密度。
The ab initio crystal orbital method has been applied to study the electronic ground state of an infinite polyethylene chain in the all‐trans conformation within the framework of the Hartree–Fock approximation. Gaussian basis sets of minimal and double zeta quality have been used to evaluate equilibrium geometry and longitudinal elastic modulus of this model system. A structure with rCC = 2.952 bohr, rCH = 2.082 bohr, ∢CCC = 112.2°, and ∢HCH = 107.4° has been found to be most stable and a longitudinal elastic modulus of 345 GPa is predicted. Basis set dependence and the influence of lattice sum truncations on the electronic band structure are thoroughly discussed. Calculations including polarization functions have subsequently been performed in order to obtain electronic band structure and density of states at a near Hartree–Fock limit quality.