含氧超价化合物OK_n的结构和稳定性

Structures and bonding in hypervalent OK n(n =3～6) and related species at B3LYP-DFT level

运用Ｂ３ＬＹＰ－ ＤＦＴ 密度函数方法，通过３ －２１Ｇ＊ 基组，对ＯＫｎ（ｎ ＝３ ～６） 系列超价化合物几何进行了优化，计算了各分子优化几何的频率．分析了各分子的稳定构型解离出Ｋ 与Ｋ２ 的反应能。

Optimizations were carried out for hyperpotassium oxides: OK 3,OK 4,OK 5 and OK 6. Vibrational frequencies, dissociation and atomization energies were analyzed for these species, and they were predicted to be stable thermodynamically. This work was performed with 3-21G * polarized split-valence basis set at B3LYP-DFT (density function theory) level.