CAJ | 학술논문

基于 B3P86/6 311＋ G优化的 N3与 N－ 3分子几何 ,确定了 N3＋ N－ 3基态电子转移体系的六种不同的耦合机理 ,及各种形式耦合络合物的几何性质、活化能、稳定化能、耦合矩阵元和态密度 ,并利用黄金规则计算了电子转移速率 ,讨论了各耦合方式对电子转移速率的影响 .
기우 B3P86/6 311＋ G우화적 N3여 N－ 3분자궤하 ,학정료 N3＋ N－ 3기태전자전이체계적륙충불동적우합궤리 ,급각충형식우합락합물적궤하성질、활화능、은정화능、우합구진원화태밀도 ,병이용황금규칙계산료전자전이속솔 ,토론료각우합방식대전자전이속솔적영향 .
On the basis of the N3 and N－ 3molecular geometries optimized at the B3P86/6 311＋ G-level,six different coupling mechanism have been determined for the N3＋ N－ 3electron transfer system in the ground state,the corresponding geometrical properties,activation energy,stabilization energy,the coupling matrix elements and the density of the electronic state also have been predicted for the various coupling encounter complexes,the electron transfer rates have been calculated by using the Golden-rule scheme,the effect of the coupling pathways on the electron transfer rate has been discussed.