超价化合物NLi_4^(n+)和OLi_4^(n+)电子结构和性质  

Electronic Structure and Properties of Hypervalent Compounds OLi n + 4 and NLi n + 4

作　　者：郑祥娥[1] 王志中[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室

出　　处：《高等学校化学学报》1998年第12期1997-2000,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：以６－３１Ｇ＊基组利用ＨＦ、ＭＰ２和ＤＦＴ方法优化了超价化合物ＮＬｉｎ＋４和ＯＬｉｎ＋４的几何构型．研究结果表明，ＭＰ２和ＤＦＴ法计算出的ＯＬｉ４分子解离出Ｌｉ和Ｌｉ２的反应能与已有的实验值吻合．对于ＮＬｉ４分子，得到其解离出Ｌｉ和Ｌｉ２的反应能分别为１９１．７８和５１５．３７ｋＪ／ｍｏｌ（ＭＰ２值）．The geometries of hypervalent compounds OLi n + 4 and NLi n + 4 were optimized by HF, MP2 and DFT methods with 6 31G * basis set. The results show that OLi n + 4 and NLi n + 4 are more stable with respect to losses of Li 2 and Li. The reliable dissociation energies were obtained. For NLi 4 the dissociation energies of loss Li and Li 2 are predicted as 191.78 and 515.37 kJ/mol, respectively.

关 键 词：超价化合物 NLi4^n+ OLi4^n+ 从头算 锂 结构 

分 类 号：O614.111[理学—无机化学]