外电场下BH分子(X^1∑^+)的电子结构研究

Study on the structural properties of the BH molecule(X^1∑^+) under the external electric field

首先采用多种方法对BH分子基态进行几何优化,在此基础上选用B3LYP/6-311++g**方法得到不同外电场(-0.015～0.015a.u.)下BH分子基态的稳定电子结构,分别计算了外电场下BH分子基态键长、能量、电荷分布、频率、偶极矩及能级分布的规律,最后得出外电场对BH分子的电子结构影响成不对称性,从而为进一步研究BH分子的电子结构提供一些有价值的参考数据.

In this paper, first,the geometric structure of ground state of BH molecular is optimizated by many methods, then the ground states of BH molecule under electric field ranging from --0. 015 to 0. 015a. u. are using the density functional theory DFT/B3LYP with basis sets 6--311＋＋g ＊ ＊ ,And research the law of electric fields on the bond length, system energy, charge distribution, Frequencies Dipole moment, and energy levels, At last came to the conclusion that the impact of asymmetry under external electric field on the electronic structure of BH molecules, And to provide some valuable Data for further study of BH molecular electronic structure and application.