S_3N_2^(2+)、S_3N_2^+与B_3N_2^(2+)、B_3N_2^+电子结构的异同

DIFFERENCE OF S_3N_2^(2+)AND S_3N_2^+ FROM B_3N_2^(2+)AND B_3N_2^+ IN ELECTRONIC STRUCTURES

本文采用量子化学从头算方法在 4～ 3 1 G基组水平上对 S3N2 +2 、S3N+2 、B3N2 +2 、B3N+2 离子进行了几何全优化 .从优化几何、Mulliken重迭布居、原子净电荷等角度分析了这四种离子的电子结构 ,结果发现 S3N2 +2 和 S3N+2 电子结构相差很大 ,而 B3N2 +2 、B3N+2 却很相似 ,产生此差别的原因主要是因为硫氮环与硼氮环离域

The theoretical studies have been carried out for S 3N 2+ 2?S 3N + 2 and B 3N 2+ 2?B 3N + 2 rings by using ab initic method at the 4~31G basis set levels. Electronic structures of this four membered rings were determined using Mulliken overlap populations, net charges and orbital populations, it is indicated that the electronic structure of S 3N 2+ 2 is much more different from that of S 3N + 2 and the electronic structure of B 3N 2+ 2 is very simlar to that of B 3N + 2.