吉林大学学报（理学版）2018，Vol.56Issue(2)：402-406,5.DOI:10.13413/j.cnki.jdxblxb.2018.02.36
气相环境Ala分子和离子的低激发态性质
Characteristics of Ala Molecule and Ions in Low Excited States
摘要
Abstract
Using the method of density functional B3LYP,we optimized the ground state stable geometries of the gas phase alanine(Ala)molecules and charged ions at the level of 6-3 1 1++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.关键词
丙氨酸分子/离子/低激发态/轨道跃迁Key words
alanine molecule/ion/low excited state/orbital transition分类
数理科学引用本文复制引用
鲍捷,欧仁侠..气相环境Ala分子和离子的低激发态性质[J].吉林大学学报（理学版）,2018,56(2):402-406,5.基金项目
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). （批准号:吉教科合字[2014]第545号）
