【摘要】 采用 6-3 1 G* 基组 ,用 B3 LYP密度泛函方法 ,对 OLin Na2 ( n=1— 4 )及 OLi2 Na系列分子的所有可能结构进行了几何优化和频率计算 ,得到各分子的几种能量极小点 .除 OLi4Na2 采取 D2 d对称性外 ,该系列其它4种分子都采取 C2 v对称作为它们的能量最低点 .OLin Na2 ( n=2 ,3 ,4 )分子解离出一个 Li原子的离解能分别为 2 1 2 .2 543 2 ,68.4 92 0 8和 2 4 5.55896k J/mol,表明此类分子在热力学上是相当稳定的更多还原

【Abstract】 All possible geometries of hypervalent lithium sodium combined oxides OLi n Na 2( n =1—4) and OLi 2Na species were determined by B3LYP DFT method with 6 31G * basis set, and the frequency calculations were done on their optimized geometries. The global minima of OLi 2Na and OLi n Na 2( n =1—3) species were all calculated to be C 2v structures, and the OLi 4Na 2 species adopts D 2d configuration as its most stable geometry. The global minima of them were calculated to be thermodynamically stable. To dissociate one Li atom, the energies of 212.254 32, 68.492 08 and 245.558 96 kJ/mol are needed for OLi n Na 2( n =2, 3, 4) molecules, respectively. [WT5HZ]更多还原