C[fee1]球簇型分子 C[fee1]X[feb2]碳氫球簇型分子 C[fee1]X[feb2]碳鹵球簇型分子 PM3半經驗分子軌域法 優選幾何結構 游離能 能隙 生成焓 Gibbs能量 原子化熱 振動頻率 1,3,5,7-四鹵金鋼烷化合物 C[fee1] Cluster molecule C[fee1]H[feb2]cluster molecule C[fee1]X[feb2]cluster molecule Pm3 semi-empirical molecular orbital method The structures of geometrical optimization Ionization potential Energy gap Heat of formation Gibbs energy Atomization energy Vibration frequency 1,3,5,7-tetrahaloadamantan molecule