Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (3): 413-418. Previous Articles     Next Articles

Original Articles

NH_3/NH_3~+体系电子转移性的黄金规则研究

孙巧;步宇翔   

  1. 曲阜师范大学化学系,曲阜(273165)
  • 出版日期:2002-03-15 发布日期:2002-03-15

Golden-rule Study of Electron Transfer Reactivity of NH_3/NH_3~+ System

Sun Qiao;Bu Yuxiang   

  1. Department of Chemistry, Qufu Normal University,Qufu(273165)
  • Online:2002-03-15 Published:2002-03-15

Density function theory (B3P86, B3LYP) at 6-31G~* and 6-311+G~* basis set levels and ab initio calculation [MP2(FULL)] at 6-311+G~* basis set level are used to optimize the molecular structures of NH_3, NH_3~+ and the complex (NH_3…NH_3~+. The stabilization energy of this system is calculated. Then at 6-311+G~* basis set level MP2(FULL) method is used to scan the potential energy surface of different N-N contact distance in order to obtain the energies, activation energies, coupling matrix elements and Franck-Condon factors of this system. The electron transfer rate is calculated by using the Golden-rule scheme. Finally, the contact distance dependence of these kinetics quantities is discussed. The rationality of Golden-rule has been justified for the application to ET system once again.

Key words: AMMONIA, AB INITIO CALCULATION, COUPLING, CHARGE TRANSFER REACTION

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