采用唐敖庆提出的HMO模型算得丁二烯环化的顺旋和对旋过程中分子轨道能量及系数随反应坐标的变化,加上分子几何及原子轨道的补充假定,绘制了这两种过程中各分子轨道在一系列反应坐标值下的等值面图。这种图形能够直观地显示分子轨道变化的特点及其所保持的对称性,对有关的教学提供了很好的辅助手段。通过这种图形并配合有关分子轨道数据便于对文献中曾出现过有关相关图问题的分歧给出直观的澄清,并便于阐明不相交规则在这里所起的作用。 Based on HMO model proposed by Tang Aoqing, the molecular orbital energies and coefficients of cyclization and spin-on of cyclization of butadiene are calculated with the changes of reaction coordinates, together with the complementary assumptions of molecular geometry and atomic orbitals, Isoline of molecular orbital at a series of reaction coordinate values. This graphic can visually show the characteristics of the molecular orbital changes and the symmetry they maintain, and provide good aids for related teaching. Through this pattern and the coordination of relevant molecular orbital data, it is easy to give an intuitive clarification of the disagreement in the literature on the correlation graph problem and to elucidate the role of the disjoint rule here.