几何活性原子态的计算

通过广义的Laguerre类型轨道,在组态相互作用框架内,发展了一套从头计算程序,来研究原子中的电子结构.应用该程序,通过计算能量最小值,求出最优波函数.利用优化波函数的单电子密度分布和角双电子密度的最可几分布,研究了处于最低激发态的Be,B,C,N,O,Ne原子的sαpβ组态的几何活性原子态GAAS(geometricallyactive atomic state).结果显示,作为原子波函数的内禀性质,双电子密度最可几角分布的角度与通常由分子杂化轨道理论解释的相关原子的分子的结合键角近似相等.

Calculation of geometrically active atomic state

We develop a computer code to calculate ab-initio variational configuration interaction of electronic structure of atoms via generalised Lagurre type orbitals. Treating the orbital effective charges as variational parameters and computing the absolute minimum of energy, yield its optimal wave function.Then utilizing the one-electron density and the probability distribution of the angular two-electron density according to the optimal wave function, we investigate the geometrically active atomic states (GAASs) of Be, B, C, N, O and Ne atoms that are in the first excited states with configurations s^αp^β. These results reveal that as an intrinsic property of the wave function of atoms, the angle of the most probabl angular distribution of two-electron density is approximately equal to the bond angle of the molecule, which usually can be explained by the hybridization theory.