分子的Rydberg轨道能量计算

CALCULATION OF MOLECULAR RYDBERG ORBITAL ENERGIES

提出了一个关于计算Rydberg分子轨道能量的新方法。该方法是在联合原子近似法(United—atom approximation)的基础上引进分子对称性修正,再利用一切分子点群G都是旋转一反演群(Rotation—inversion group)O(3)的子群这个概念,简化了计算过程。计算了H_2O分子的一些Rydberg轨道能量。计算结果与实验结果符合较好.

In this paper, a new method for calculating Rydberg molecular Rydberg orbit energies is presented. Based on the united- atom approximation and introduction of molecular symmetry correction, using the concept that all molecular point groups G are subgroup of rotation-inversion group O (3), the method simplifies the calculation process. As an example, some Rydberg orbit energies of H2O molecules were calculated. The results are in good agreement with experimental data.