无机苯二聚体(B_3N_3H_6)_2几何结构和结合能的MP2理论研究

MP2 THEORETICAL STUDY ON GEOMETRIES AND BINDING ENERGIES OF THE BORAZINE (B_3N_3H_6) DIMER

采用从头算研究了无机苯二聚体(B3N3H6)2的几何结构和结合能.在MP2/6-311++G**电子相关水平上对(B3N3H6)2可能存在的π…π复合物、N(B)—H…π复合物及二氢键复合物进行了全自由度能量梯度优化.在优化构型基础上采用MP2/aug-cc-pVDZ方法计算了复合物的结合能,结果表明总能量的极小结构是B、N原子交错相对的平行堆积D3d构型,最不稳定的是B、N原子正对的平行堆积D3h构型.

High level ab initio calculations have been performed on the borazine dimer.The MP2 theory has been employed to optimize the geometries of the π…π,N(B)—H…π and dihydrogen-bonds complexes of the borazine dimer using 6-311++G** basis set.The binding energy of these systems was calculated at MP2/aug-cc-pVDZ level.It was found that the gauche parallel-stacked dimer of borazine(D3d configuration) was energetically minimum.The binding energy of this complex was lower than that of benzene dimer.The parallel-stacke...