哈龙1211分子在外电场中的物理特性研究
Study on the physical characteristics of the Halon-1211 in the electrical fields

采用密度泛函理论，在B3LYP/6-311++G(d,p)基组水平上对分子进行优化，研究了在不同外电场下，哈龙1211分子的键长、体系总能量、偶极矩、能级、能隙、电荷分布和红外光谱的变化规律。计算结果表明，电场方向不同，键长的变化趋势也不同。随着外电场(-0.02a.u.―0.03a.u.)的增加，C-Br间的键长随x轴方向电场的增加可能先趋于断裂，而C-Cl间的键长随y轴方向的增加可能最先趋于断裂，这对利用外电场解离哈龙1211分子有着重要意义。体系总能量和能隙随着外电场的增加先增大后减小，而偶极矩的变化趋势相反。另外，随着电场的增加，红外光谱的最强峰先发生蓝移再发生红移。
The molecular structure optimizations of Halon-1211 are based on the density function theory (B3LYP/6-311++G(d,p)). The effect of external fields on the bond length, system energy, dipole moment, the energy levers, the HOMO-LUMO gaps, the charge distribution and the infrared spectra of Halon-1211. The results indicate the tendency of the bond length varies as the different direction of the fields. As the external electric fields increases from -0.02 to 0.03 a.u., the bond length(C-Cl) applied electrical fields of x-axis could tend to break while the bond length(C-Br) applied electrical fields of y-axis could tend to break. And it is useful of significance to dissociate Halon-1211 by the electrical fields. And the system energy, the HOMO and LUMO increase first and then decrease with the increase of electric field, but the dipole moment show an opposite trend. At the same time, the strongest peaks of the spectra exhibit blue shift and then bathochromic shift.