作者:W. McLean、J.A. Schultz、L.G. Pedersen、R.C. Jarnagin
DOI:10.1016/s0022-328x(00)82294-9
日期:1979.8
Properties of the methyllithium species Li4(CH3)3+, Li4(CH3)2+, Li4CH3+, Li2CH3+, LiCH3+, and Li2(CH32 have been probed by the application of an ab initio computational procedure. These lithium cluster species are the methyl analog of the products observed experimentally to result from the fragmentation of ethyllithium and t-butyllithium. The procudure was used to determine the optimum geometry for
甲基锂物质Li 4(CH 3)3 +,Li 4(CH 3)2 +,Li 4 CH 3 +,Li 2 CH 3 +,LiCH 3 +和Li 2(CH 3 2)的性质已经通过从头算程序的应用进行了探索。这些锂簇物质是实验观察到的由乙基锂和叔丁基锂断裂产生的产物的甲基类似物。该程序用于确定每种物种的最佳几何形状。用于对象片段的构象青睐计算总能量被用于估计δ Ë的用于通过其光激发父,李可能的路径4(CH 3)4,可以解离。将发现的稳定离子及其形成方式与通过Li 4 [C(CH 3)3 ] 4的解离电离形成的光碎片进行了比较。 最近报道。