外电场作用下D-甘油酸分子的结构和光谱研究  

Molecular structure and electronic spectrum of D-glyceric acid under external electric field

作　　者：葛英健 刘玉柱[1,2] 林华[1] 何君博 韩顺 秦朝朝 GE Yingjian;LIU Yuzhu;LIN Hua;HE Junbo;HAN Shun;QIN Chaochao(Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean,Nanjing University of Information Science & Technology,Nanjing 210044;Jiangsu Collaborative Innovation Center on Atmospheric and Equipment Technology (CICAEET),Nanjing University of Information Science & Technology,Nanjing 210044;College of Physics and Material Science,Henan Normal University,Xinxiang 453007)

机构地区：[1]南京信息工程大学江苏省大气海洋光电探测重点实验室,南京210044 [2]南京信息工程大学江苏省大气环境与装备技术协同创新中心,南京210044 [3]河南师范大学物理与材料科学学院,新乡453007

出　　处：《南京信息工程大学学报（自然科学版）》2019年第2期221-225,共5页Journal of Nanjing University of Information Science & Technology（Natural Science Edition）

基　　金：江苏省高等学校自然科学研究项目(18KJA140002);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(201610300042)

摘　　要：采用密度泛函(DFT)B3LYP方法在6-311G基组上优化了不同外电场作用下D-甘油酸分子的基态几何结构、电偶极矩和分子的总能量,并在此基础上利用含时密度泛函(TD-DFT)方法在相同基组下探讨了各电场情况下D-甘油酸分子前6个激发态的激发能、波长和振子强度与外电场大小的关系.结果表明:分子的几何构型在外电场F=0.003 a.u.时会发生明显的变化,当外电场强度F=0.003 a.u.时,分子总能量骤然下降,电偶极矩骤然上升,其紫外吸收峰也出现明显的红移.当电场继续增加时,上述指标重新回到正常水平,骤变消失.The ground states of D-glyceric acid under different intense electric fields are optimized by using density functional theory DFT/B3LYP at 6-311G basis set level.The excitation energies and oscillator strength under the applied electric fields are calculated employing TD-DFT method.The results reveal the variations of electronic state,molecular geometry,total energy,dipolemoment,and excitation energy of the first six excited states with the applied electric field.Moreover,the results show that the set of molecular structures have changed obviously in the external electric field when the electric field strength is 0.003 a.u.,characterized by the decrease of molecular total energy,the sudden rise of dipolemoment,and an obvious red shift in UV-Vis spectra peak.When the electric field continues to increase,the indices return to normal levels and the sudden changes disappear.

关 键 词：D-甘油酸 外电场 密度泛函(DFT) 激发能 

分 类 号：O644[理学—物理化学]