【摘要】 C₆₀分子是由60个碳原子组成的非常稳定的截角二十面体分子,具有一系列独特的物理化学性质。本文根据C₆₀分子的对称性,采用球壳势模型和轨道近似方法计算了C₆₀分子的π电子结构所得结果表明,C₆₀分子中形成Π₆₀⁶⁰键所产生的离域能约为53.940β,60个π电子构成完整的壳层结构。这些结果与C₆₀表现出的非常稳定的化学性质相一致。更多还原

【Abstract】 C₆₀ molecule is a remarkably stable truncated-icosahedral molecukle which consists ofC₆₀ carbon atoms, having a series of distinctive physical and chemical properties. In this pa-per according to the symmetry of C₆₀ molecule, theπ-electronic structure of C₆₀ moleculehas been calculated by molecular orbital approximation method with spherical shell potentialmodel. The calculation indicates that the delocalization energy originated from the formationof ∏₆₀⁶⁰ bond is about 53.940βand C₆₀ π-electron constructed a closed-Shell system. Theseresults are corresponding to the highly stable chemical properties of C₆₀.更多还原