静电放电对羟胺稳定性影响的密度泛函研究

摘要

To study the influence of electrostatic discharge on the stability of hydroxylamine, the ground state parameters, dipole moment, charge distribution energy levels and HOMO-LOMO gap of hydroxylamine under different electric fields ranging from 0.00~0.05a.u. were optimized, by use of density functional theory (DFT)/B3LYP at 6-311++G(d,p) basis set level. The excitation energies, the wavelengths, the oscillator strengths from ground state to the first nine different excited states were calculated employing the revised hybrid CIS-DFT method. The results show that the molecular geometry and charge distribution is strongly dependent on electric field strength. The whole energy is proved decreasing, the dipole moment is increased, and the energy gap is decreased. Meanwhile, the external electric field had an effect on the excitation energies, the wavelengths, and the oscillator strengths.%为研究静电放电对羟胺稳定性的影响,采用密度泛函B3LYP方法在6-311++G(d,p)基组水平上,计算了羟胺分子在不同外电场(0~0.05a.u.)作用下的基态几何结构、电偶极距、电荷分布及分子总能量,并分析了HOMO能级、LUMO能级、能隙随外电场变化规律,然后利用杂化CIS-DFT方法在相同基组下研究了外电场对羟胺分子前9个激发态的影响.结果显示:分子的几何结构、电荷分布与外电场的大小呈现强烈的依赖关系.随着外电场的不断增加,分子的总能量逐渐减小,偶极距逐渐增大,能隙逐渐减小.同时,外电场对羟胺分子的激发态的激发能、波长和振子强度都有一定的影响.