我們對最近發表的符號圖學理論做更深入的探討,尤其是一些符號圖學理論無法再現分子軌域節點特徵的情況及例子,文中也會探討這些例子。文中也會探討這些例外產生的原因並提出避免這些困難的可能性及解決辦法。
The method for predicting the signs of the MO coefficients by means of signed graphs, recently proposed by two of the present authors, is further elaborated. Special emphasis is given on the cases when the signed-graph approach fails to reproduce the nodal properties of the canonical MOs. The reasons for the occurrence of such difficulties are analyzed and procedures how to avoid them proposed.