关键词: N3/N－3体系, 密度泛函理论, 黄金规则, 耦合矩阵元, 电子转移速率

Abstract: On the basis of the N3 and N－3molecular geometries optimized at the B 3P86/6311＋G level,six different coupling mechanism have been determined for the N3＋N－3electron transfer system in the ground state,the corresponding geom etrical properties,activation energy,stabilization energy,the coupling matrix el ements and the density of the electronic state also have been predicted for the various coupling encounter complexes,the electron transfer rates have been calcu lated by using the Goldenrule scheme,the effect of the coupling pathways on th e electron transfer rate has been discussed.

Key words: N3/N－3 system, Density functional calculations, Golden-rule, Cou pling matrix element, Electron transfer rate