摘要
采用HF（Hartree-Fock）方法,在6-31＋G（d,p）基组水平上优化不同外电场（0-0.035 a.u.）下氯化溴分子的基态稳定构型,在此基础上计算氯化溴分子的分子结构、偶极矩、分子总能量、分子键长、分子电荷分布、分子能隙、红外光谱及解离势能面等.结果表明：随着Z轴（平行于Br-Cl连线）方向外电场的增加（0-0.035 a.u.）,分子总能量先小幅度增加后又降低,键长先减小后增大,分子偶极矩先减小后单调增加,原子电荷分布递增,分子能隙逐渐减小,分子红外光谱先蓝移后红移.通过对解离势能面的计算分析发现,强度为0.045 a.u.的外电场使得Br-Cl键断裂而降解,该结果对氯化溴进行电场降解提供参考依据.
Ground states of BrCl in different electric fields from 0 to 0. 035 a.u. are optimized by HF（Hartree-Fock） theory at 6-31＋G（d,p） basis sets. Optimized parameters,dipole moment,total energy,bond length,charge distribution,the highest occupied molecular orbital energies,the lowest unoccupied molecular orbital energies,energy gap,infrared spectrum and dissociation potential energy surface（PES） are obtained. It shows that with increasing external field from 0 to 0. 035 a.u. along molecular axis Z（Br-Cl bond direction）,molecular total energy increasing firstly,then decreasing,while bond length and dipole moment decreases at beginning and then increases. Energy gap decreases and atomic charge distribution increases with increasing electric field. IR vibration spectrum of BrCl molecule shows an observable blue shift firstly and then red shift with increasing of external electric field. External electric field of 0. 045 a.u. is enough to induce degradation of BrCl with Br-Cl bond breaking. It provides reference for degradation of BrCl in external electric field.
作者
张翔云
刘玉柱
尹文怡
马馨宇
秦朝朝
ZHANG Xiangyun;LIU Yuzhu;YIN Wenyi;MA Xinyu;QIN Chaochao(Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science ＆ Technology, Nanjing 210044, China;Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology, Nanjing 210044, China;College of Physics and Materials Science, Henan Normal University 453007, Xinxiaag, China)
出处
《计算物理》
EI
CSCD
北大核心
2018年第2期230-234,共5页
Chinese Journal of Computational Physics
基金
国家自然科学基金(11304157,11564040)
江苏省六大人才高峰高层次人才项目(2015-JNHB-011)
南京信息工程大学大学生实践创新训练计划项目(201710300058Y)资助课题
关键词
BrCl
外电场
物理性质
红外光谱
解离势能面
BrCl
external electric field
physical properties
infrared spectrum
dissociation curve
