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本文通过球半径比的优化选择,给出了七个含氢正四面等价电子分子的SCF-X。方法非重叠近似方案的计算结果.就中性分子CH_4,SiH_4及GeH_4而言,总能量和结合能计算值有了显著改进,使SiH_4和GeH_4的成键稳定性得到了合理说明.对离子计算,同时给出了Watson球存在和不存在的计算结果,通过对比,说明自由离子是一种更不稳定的状态,而Watson球确是稳定离子的环境的合理模拟.对离子的结合能也作了讨论,并联系了有关晶体化合物的热稳定性作出了解释.与此同时,还发现优化球半径比与中央原子的电负性存在线性关系,且符合于Virial定理的要求。
In this paper, we give seven SCF-Xs with tetrahedral tetrahedral equivalent electrons by optimization of sphere radius ratio. Method for non-overlapping approximation schemes.For the neutral molecules CH_4, SiH_4 and GeH_4, the calculated values of total energy and binding energy have been significantly improved, and the bonding stability of SiH_4 and GeH_4 has been reasonably explained. , And at the same time gives the calculation results of existence and nonexistence of Watson sphere. By comparison, it shows that free ion is a more unstable state, and Watson sphere is indeed a reasonable simulation of the stable ionic environment. In the meantime, we also find out that there is a linear relationship between the optimized sphere radius ratio and the electronegativity of the central atom, which meets the requirements of the Virial theorem.