沙利度胺手性分子在非对称外电场作用下的光谱特性  

Spectral Properties of Chiral Molecule of Thalidomide under Asymmetric External Electric Field

作　　者：鲍捷[1] 欧仁侠[1] 

机构地区：[1]吉林医药学院生物医学工程学院,吉林吉林132013

出　　处：《吉林大学学报（理学版）》2017年第3期696-701,共6页Journal of Jilin University:Science Edition

基　　金：吉林省教育厅"十二五"科学技术研究项目(批准号:吉教科合字[2014545])

摘　　要：用密度泛函理论B3P86和含时密度泛函理论(TD-DFT)方法,在6-311++G(2df)基组水平上,计算沙利度胺(C13H10N2O4)手性分子第1~第8个激发态的激发能(ΔE)、跃迁波长和振子强度,并研究外电场对C13H10N2O4手性分子激发态性质的影响.结果表明,C13H10N2O4分子各激发态的ΔE随电场强度的增加而增加,即电子在有限外电场作用下不易被激发.Using density functional theory B3P86 and time-dependent density functional theory （TI）-DFT） method, we calculated excitation energy, transition wavelengths and oscillator strength of chiral C13H10N2O4 molecules from ground state to the excited states of 1-8 at the level of 6-311＋＋ G（2df） basis sets, and studied the influence of the excited states of chiral C13 H10 N2O4 molecules under different external electric fields. The results show that the excitation energies A E of each excited state ofC13 H10 N2O4 molecule increases with the increase of the electric field intensity, that is, the electron isn＇t easy to be excited under the limited external electric field.

关 键 词：沙利度胺 激发态 外电场 

分 类 号：O561.4[理学—原子与分子物理]