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中国物理学会期刊

导电高聚物中电子转移积分计算

CSTR: 32037.14.aps.43.1326

TRANSFER-INTEGRAL CALCULATION FOR CONDUCTING POLYMERS

CSTR: 32037.14.aps.43.1326
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  • 在“紧束缚近似”下,假定聚乙炔中每个碳原子都处于基态,并取基态原子波函数为类氢原子的2Pz态,将其线性组合后作为π电子的波函数。在此基础上,研究了多中心积分问题,给出了转移积分的解析表达式。

     

    In this paper we assume that all the carbon atoms in polyacetylene lie in the ground state under conditions of the tight-binding approximation (TBA) and choose the 2Pz orbital of hydrogen-like atoms as the ground-state wavefunction of an isolated carbon atoms. A linear combination of these orbitals is used as the π-electron wavefunction of polyacetylene. On the basis of this the multicenter integral problem is studied and then the analytic solution of the transfer integral for πelectrons is obtained.

     

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