碱金属氧化物和硫化物分子结构的从头算研究

AB INITIO STUDY OF STRUCTURES FOR Li_2O, Li_2S, Na_2O, Na_2S MOLECULES

使用分子轨道从头算方法 ,对 L i2 O,L i2 S,Na2 O,Na2 S分子的基态构型进行了理论研究 ,计算结果表明 ,在 HF/ 6 - 31 G*和 MP2 (fu) / 6 - 31 G*水平上 ,L i2 O,L i2 S,Na2 S分子优化结构出现明显的差异 ,电子相关修正在优化键角过程中起着重要的作用 ,考虑了电子相关修正后 ,L i2 O,L i2 S,Na2 S分子均呈现稳定的弯曲结构 .Na2

The equilibrium geometries of Li 2O,Li 2S,Na 2O and Na 2S are calculated at HF/6-31G * and MP 2(fu)/6-31G * levels. The calculated results indicate that the molecule structures of Li 2O,Li 2S and Na 2S are in bent rather than linear. The electron correlation effects on the structure of Li 2O,Li 2S and Na 2S are important. The molecular of Na 2O is linear at HF/6-31G * and MP 2(fu)/6-31G * levels.