摘要
利用密度泛函理论在B3LYP/6-311+G(d, p)水平上研究不同外加电场下(-0.05~0.05 a.u.)一氟二氯乙烷分子的光谱特征和解离特性,其中包括该分子基态结构、总能量、偶极矩、最高占据轨道能级、最低空轨道能级、能隙、红外光谱、拉曼光谱、紫外可见光吸收光谱及C原子与Cl原子间势能曲线等数据在电场下的变化趋势。在y轴方向上,随着负向电场的增强,C原子与Cl原子核间距增长、最高占据轨道能级减小,体系总能量、最低未占据轨道能级、能隙先增大后减小,偶极矩先减小后增加。外加电场会影响一氟二氯乙烷分子红外光谱、拉曼光谱与紫外可见光吸收光谱的吸收强度和吸收峰频率,红外光谱、拉曼光谱与紫外可见光吸收光谱随着电场变化出现红移或蓝移现象。C原子与Cl原子间势垒随着负向电场增加逐渐减小,并在电场达到-0.05 a.u.时C原子与其中一个Cl原子发生断裂,当分子中一个C—Cl键断裂后,施加强度为-0.04 a.u.的电场时另外一个C—Cl键发生断裂,分子在电场下发生逐步解离,研究结果完善了一氟二氯乙烷分子受外电场影响的理论数据。
Using density functional theory at B3LYP/6⁃311+G(d,p)level,the spectral characteristics and dissociation characteristics of(-0.05~0.05 a.u.)monofluorodichloroethane molecules under different applied electric fields are studied.It includes the ground state structure,total energy,dipole moment,highest occupied orbital energy level,lowest vacant orbital energy level,energy gap,infrared spectrum,Raman spectrum,UV⁃visible absorption spectrum and potential energy curve of between C and Cl bond under electric field.In the y⁃axis direction,with the increase of negative electric field,the distance between C atom and Cl nucleus increases,the highest occupied orbital energy level decreases,the total energy of the system,the lowest unoccupied orbital energy level and the energy gap increase first and then decrease,and the dipole moment decreases first and then increases.The applied electric field can affect the absorption intensity and absorption peak frequency of the infrared spectrum,Raman spectrum and UV⁃visible light absorption spectrum of monofluorodichloroethane.The infrared spectrum,Raman spectrum and UV⁃visible light absorption spectrum appear red shift or blue shift with the change of electric field.The barrier between C and Cl atoms gradually decreases with the increase of negative electric field and reaches-0.05 a.u.When C atom breaks with one of the Cl atoms,when a C—Cl bond in the molecule breaks,the applied strength is-0.04 a.u.When the electric field of,another C—Cl bond is broken,and the molecule is gradually dissociated under the electric field.The research results improve the theoretical data of the influence of external electric field on mono⁃fluorodichloroethane molecules.
作者
刘启帆
闫好奎
布玛丽亚·阿布力米提
向梅
安桓
郑敬严
LIU Qifan;YAN Haokui;BUMALIYA Abulimiti;XIANG Mei;AN Huan;ZHENG Jingyan(College of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi,Xinjiang 830054,China;Xinjiang Research Institute of Measurement&Testing,Urumqi,Xinjiang 830011,China)
出处
《计算物理》
CSCD
北大核心
2023年第4期453-460,共8页
Chinese Journal of Computational Physics
基金
国家自然科学基金(21763027)
新疆维吾尔自治区杰出青年基金(2022D01E12)
新疆区域协同创新专项(2019E0223)
新疆高校科研项目(XJEDU2020Y029)
新疆研究生教育教学改革项目(XJ2021GY25)
新疆师范大学“十三五”校级重点学科招标项目(17SDKD0602)
新疆师范大学本科教学研究与改革项目(SDJG2021-12)
新兴污染物与生物标志物监测天山创新团队基金(2021D14017)资助。
关键词
一氟二氯乙烷
密度泛函理论
外电场
光谱
解离特性
monofluorodichloroethane
density functional theory
electric field
spectrum
dissociation characteristics