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.

 
  • 然后用MP2 (FULL) /6 311+G 方法扫描势能面找出不同N N接触距离的活化态体系的能量、活化能、耦合矩阵元 ;利用黄金规则计算出不同的N N接触距离的电子转移速率 .
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