强外电场作用下BF分子结构和激发特性

采用密度泛函(DFT)方法LSDA在6-311++G(d,p)基组水平上优化得到了分子轴方向不同电场(-0.03～0.05a.u.)作用下,BF分子的基态结构参数、电偶极矩μ、电荷分布、HOMO能级、LUMO能级等。在优化构型下,用同样的基组采用杂化CIS-DFT方法(CIS-LSDA)研究了同样外电场条件下对BF分子的激发能和振子强度的影响。结果表明:随着电场的增加,分子结构与外电场有着强烈的依赖关系,且对电场方向的依赖呈现非对称性。分子总能量先增大后减小,电偶极矩μ先增大,后减小,最后不断增大。电场对振子强度的影响比较复杂,有的增大有的减小,表明电子跃迁光谱强度受外场影响。

The Molecular Structure and Excited States For BF Under The Strong Electric Field

The ground states of BF molecular under different intense electric fields from -0.03 to 0.05 a.u. are optimized using density functional theory DFT／LSDA at 6-311++G(d, p) level. The excitation energies and oscillator strengths under the same intense applied electric fields are calculated employing the recised hybrid CIS-DFT method. The result shows that the electronic states, molecular geometry, total energy, dipole moment and excitation energy are strongly dependent on the field strength and behave asymmetry to the direction of the applied electric field. At the same time, molecular total energy first increases, then decreases, electric dipole moment μ first increases, reduced, finally growing larger. Excitation energies and oscillator strengths are affected by the external electric field.