任意共轭系及其代谢中产物的一揽子分子轨道计算

    Wholesale Molecular Orbital Calculation of Arbitrary Conjugated Systems and Their Metabolic Intermediates

    • 摘要: 在发展一揽子分子轨道法和多环芳烃线性符号、即特征数的基础上,提出了适用于任意共轭系的,蕴含分子一切拓扑信息的线性符号;即包括无环系、稠合系、集合系、非苯稠合系及其相应含杂原子系,取代衍生物系的特征数线性符号系统.提出了从这种简捷的线性符号,在计算机自动构成Hckel矩阵和Fock矩阵的策略和方法.从而实现了无需输入矩阵,在算机上,原则上可对任意共轭系自动进行任意自洽场分子轨道计算的算法.

       

      Abstract: Based upon the wholesate molecular orbital calculation (WMO) and characteristic number, a linear notation of polycyclic aromatic hydrocarbons put forward by one of present authors, a linear notation system containing all the topologic information for arbitary conjugated systems, has been formulated in this laboratory. The linear notation system, i.e.characteristic number named by us, may express the chemical structure formula of the acyclic compound, condensed or assembly benzenoid and non-benzenoid systems and their heteroatom analogues as well as their substituted derivatives. The strategy and method of formulating the Hckel matrix and Fock matrix automatically from this brief but comprehensive linear notation on computer, have been worked out. Therefore, a algorithm suitable to all conjugated systems and applicable, in principle, to any self-consistent field molecular orbital calculation without matrix input, has been formulated in this laboratory.

       

    /

    返回文章
    返回