Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (03): 210-215.doi: 10.3866/PKU.WHXB20010305

• ARTICLE • Previous Articles     Next Articles

Study on the Electron Transfer of N-3+N3 System by the Goldenrule

Ai Hong-Qi;Bu Yu-Xiang   

  1. Department of Chemistry,Qufu Normal University,Qufu 273165;Institute of Theoretical Chemistry,Shandong University,Jinan 250100
  • Received:2000-08-15 Revised:2000-10-23 Published:2001-03-15
  • Contact: Bu Yu-Xiang

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