【摘要】 本文用多重散射X_α方法计算了四面体C₄H₄、C₄Li₄和（LiCH₃）₄的轨道能量和总能量.用X_α过渡态方法计算了C₄H₄的电离能,讨论了C₄Li₄三种异构体的稳定性.计算结果与实验事实相符合.还用电荷分割方法计算了这些化合物的电荷分布,探讨了化合物稳定性不同的原因,并预言了分子的某些性质.更多还原

【Abstract】 The orbital energies and total energies of C₄H₄,C₄Li₄ and （LiCH₃）₄ have been calculated by the SCF-X_a-SW method. The ionization energy of C₄H₄ has also been calculated by X_a transition state method. The stabilities of three C₄Li₄ isomers have been discussed. The results of the present work are in better agreement with experimental data than that of the ab initio method. Besides, the charge distributions of these compounds have been computed and the mechanism of the stabilities has been studied by the authors.更多还原