摘要
用密度泛函理论中的B3LYP方法,在6-311++G(d,p)基组水平上,优化得到气相环境丙氨酸分子和带电离子的基态稳定构型,并用含时密度泛函理论(TD-DFT)方法研究气相环境丙氨酸分子和负离子的低激发态特性.结果表明,随着体系分子获得电子数的增加,键长呈逐渐减小趋势,第一激发态的激发能ΔE明显减小,荧光波长急剧增加,S6电子跃迁轨道数增加.
Using the method of density functional B3 LYP,we optimized the ground state stable geometries of the gas phase alanine(Ala)molecules and charged ions at the level of 6-311++G(d,p)basis set.The method of time dependent density functional theory(TD-DFT)was used to study the low excited state properties of the gas phase Ala molecules and ions.The results show that the bond length gradually decreases,the excitation energy of the first excited state decreases,the fluorescence wavelength increase sharply,and the number of electronic transition orbit of S6 increases with the increases of the number of electrons obtained by molecules.
出处
《吉林大学学报(理学版)》
CAS
CSCD
北大核心
2018年第2期402-406,共5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[2014]第545号)
关键词
丙氨酸分子
离子
低激发态
轨道跃迁
alanine molecule
ion
low excited state
orbital transition