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本文将研究小分子的结构与性能关系的定量微扰分子轨道法(定量PMO法)推广到晶体(或高分子)中,在从头算自洽场晶体轨道(SCFCO)基础上,提出了一个定量的微扰晶体轨道法并编制了计算机程序。这种方法按照问题的需要,把晶胞(或称单胞)分成两个片断晶胞。然后求出片断从头算自洽场晶体轨道,再利用微扰理论,求得片断晶体轨道间的相互作用能,并用这种相互作用定量地对晶体或高分子性能的影响进行解释。作为算例,研究了聚甲基乙炔结构与性能的关系。
In this paper, a quantitative perturbation molecular orbital method (quantitative PMO method) that studies the relationship between structure and properties of small molecules is extended to crystals (or polymers). On the basis of ab initio SCFCO, a quantitative Of the perturbation crystal orbital method and the preparation of a computer program. This method according to the needs of the problem, the unit cell (or cell) is divided into two pieces of unit cell. Then the piece of ab initio self-consistent field orbitals is calculated, and then the perturbation theory is used to obtain the interaction energy between the fragments’ orbitals, and the interaction between them is used to explain the influence of the crystal or polymer properties quantitatively. As an example, the relationship between the structure and properties of polymethyl acetylene was studied.