Koopmans' theorem
英
美 [ˈkupmənz ˈθiːərəm]
网络 库普曼斯定理
双语例句
- Charge transfer was discussed at the equilibrium geometry. The relation between the maximum stabilization energies and charge transfer is analyzed. The electron transfer matrix element Vrp was calculated by the Koopmans 'theorem at the DFT/ B3LYP level of theory.
通过改变两苯环间距获得不同体系的能量和平衡几何构型，分析了最大稳定化能和电荷转移的关系，用Koopmans理论在B3LYP/6-31G水平计算了电子转移矩阵元Vrp。