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Citation: Ai Hong-Qi, Bu Yu-Xiang. Study on the Electron Transfer of N^-₃＋N₃ System by the ldenrule[J]. Acta Physico-Chimica Sinica, ;2001, 17(03): 210-215. doi: 10.3866/PKU.WHXB20010305 shu

Study on the Electron Transfer of N^-₃＋N₃ System by the lden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 Date: 15 August 2000
Available Online: 15 March 2001

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 ldenrule scheme,the effect of the coupling pathways on th e electron transfer rate has been discussed.
- N3/N－3 system;Density functional calculations; lden-rule;Cou pling matrix element;Electron transfer rate
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Study on the Electron Transfer of N-3＋N3 System by the ldenrule

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通讯作者: 陈斌, bchen63@163.com

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