论文部分内容阅读
微扰分子轨道(PMO)法为非键轨道作用的研究提供了一个定量的方法.然而,有机分子的化学和生物活性,包括各类反应的产物,在很大程度上取决于非键原子间的作用.因此,如何正确地计算原子间的作用能已成为化学学科一个很有意义的研究课题.在目前,由我们建立的新的定量PMO法,即WSW-like法,为原子作用能的计算提供了一个比较合理的方法.定量PMO法的核心是向每一个分子片断提供一组具有正确集据数的片断轨道.开壳层离域片断轨道(ODF-MOs)的定域化是PMO法的基础.我们将以苯分子的环内分割为例,简要地报道改进的Kost定域法操作程序,它的局限性以及片断分子模型的几何参数对开壳层定域片断轨道(OLF-MOs)质量的影响.
The Perturbative Molecular Orbital (PMO) method provides a quantitative method for the study of non-orbital interactions However, the chemical and biological activities of organic molecules, including the products of various reactions, are strongly dependent on the intermolecular Therefore, how to correctly calculate the interaction between atoms has become a very significant research topic in chemistry.At present, the new quantitative PMO method established by us, that is, the WSW-like method, Calculation provides a more reasonable method. The core of the quantitative PMO method is to provide each molecular fragment with a set of fragment tracks with the correct set number. The localization of open-shell delocalized orbit (ODF-MOs) is the PMO We will take the intramolecular partitioning of benzene molecules as an example to briefly report the improved Kost localization procedure, its limitations and the geometrical parameters of the fragment molecular model to the open-shell localized fragment orbit (OLF- MOs) quality.