关键词: 氨, 从头计算法, 耦合, 电子转移反应

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