基于ZINDO哈密顿量的传递积分近似计算方法
An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian
摘要：
本文讨论了一种基于ZINDO哈密顿量计算转移积分的方法，该方法只需要在孤立分子上施加一个自洽场，就可以确定一对分子的转移积分。将该方法与通过将一对分子的分子轨道投影到由每个孤立分子的分子轨道定义的矢量空间上获得的结果进行比较。这两种方法被发现是在良好的协议使用三种化合物作为模型系统：并五苯，乙烯和hexabenzoconorene。
英文摘要：
In this paper we discuss a method for calculating transfer integrals based on the ZINDO Hamiltonian which requires only a single self consistent field on an isolated molecule to be performed in order to determine the transfer integral for a pair of molecules. This method is compared to results obtained by projection of the pair of molecules' molecular orbitals onto the vector space defined by the molecular orbitals of each isolated molecule. The two methods are found to be in good agreement using three compounds as model systems: pentacene, ethylene and hexabenzocoronene.
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