【摘要】 采用密度泛函理论(DFT)的B3LYP方法,在6-31G(d)水平上对BmNn(m+n≤5)团簇及其阴离子的几何构型、电子结构和振动光谱等性质进行了理论研究.并在相同水平下计算了BmNn-(m+n≤5)的垂直电离能和BmNn(m+n≤5)的绝热电子亲和势.结果表明:BmNn(m+n≤5)团簇的基态构型中,BN、B2N、B3N、B2N3和B3N2为线形结构,其余均为平面结构;BmNn-(m+n≤5)团簇的基态构型中,BN3-、B2N3-、BN4-和B4N-为平面结构,其余均为线形结构.更多还原

【Abstract】 The geometries,electronic states and vibrational frequencies of BmNn(m+n≤5) neutral and anionic clusters have been investigated by using B3LYP method of the density functionnal theory(DFT) at the level of 6-31G(d).Moreover,the vertrical detachment of BmN-n(m+n≤5) and the adiabatic electron affinities of BmNn(m+n≤5) are discussed at the same level.The results show that the ground state structure of BmNn(m+n≤5) clusters are planar except BN、B2N、B3N、B2N3 and B3N2 clusters due to linetype.For BmN-n(m+n≤5) clusters,the ground state structures of BN-3、B2N-3、BN-4 and B4N-are planar,while the other clusters are linear.更多还原