分子中电行分布的计算及其应用

用高斯函数的组合来拟合类氢原子轨道的平方，然后以此组合函数作为密度函数来拟合分子的密度基函数．由此设计了计算高斯函数组合系数及指数的计算程序和计算分子电荷分布的计算程序，用该程序计算了一系列有机分子，得到了这些分子中各原子的电荷分布，进而求得了各原子上的净电荷．从计算结果中可以看到，非共轭体系也象共轭体系一样，有着明显的极性交替性．由此较好地说明了诱导效应对有机分子体系能量的影响．

Calculating and Application of Electronic Population in Molecule

The Gauss functions were first adopted fo fit the square of the functions of the hydrogenlike atomic orbitals, and then the functions so obtained were used as the density basis functions to fit the electrodensity function in molecular. To calculate the coeffictients and exponents of the Gauss functions, and calculate the charge distribution of molecules, we designed the corresponding program to solve a series of intergral problems. A series of organic molecules were calculated with that program and got the atomic electronic population further the net atomic charge in some molecules were obtained.The calculated results show that there is evidently polar alternating property in nonconjugated system as conjugated systom. That the energy of organic molecule system waseffected by inductive effect was explained with the calculated results.