丝氨酸手性分子与离子单重低激发态特性的理论计算  

Theoretical Calculation on Characteristics of Serine Molecule and Ions in Low Excited States

作　　者：王冰杰 WANG Bingjie(College of Mathematics and Statistics,Baicheng Normal University,Baicheng 137000,Jilin Province,China)

机构地区：[1]白城师范学院数学与统计学院,吉林白城137000

出　　处：《吉林大学学报（理学版）》2020年第4期983-987,共5页Journal of Jilin University:Science Edition

基　　金：吉林省教育厅“十三五”科学技术研究项目(批准号:JJKH20180825KJ).

摘　　要：采用密度泛函理论(DFT)中的B3P86方法,在6-311++G(d,p)基组水平上优化手性左旋体丝氨酸(S-Ser)分子、正负一价离子、负二价离子的基态稳定几何构型,并用含时密度泛函理论(TD-DFT)方法,计算手性S-Ser分子及S-Ser2-轨道跃迁等单重低激发态特性.结果表明:手性S-Ser分子和S-Ser2-结构参数随分子体系俘获电子数目的增加而发生变化,其中键长R变化最明显;分子轨道(MO)结合自然跃迁轨道(NTO)特征分析法可较好地描述手性S-Ser体系各激发态的电子激发特性,对Rydberg激发特征指认效果较好.Using the B3P86 method of density functional theory,the author optimized the ground state stable geometric configuration of S-Serine(S-Ser)molecules and charged ions at the level of 6-311++G(d,p)basis set.At the same time,the method of time dependent density functional theory(TD-DFT)was used to study the low excited state properties of the S-Ser molecule and ion.The results show that the structural parameters of the S-Ser molecule and S-Ser 2-change with the increase of the number of electrons captured in the molecular system,such as the bond length R is the most obvious change.The molecular orbital(MO)combined with natural transition orbital(NTO)characteristic analysis method can better describe the electronic excitation characteristics of each excited state of S-Ser system,and the identification effect for Rydberg excitation characteristics is better.

关 键 词：丝氨酸(Ser)分子 离子 单重低激发态 轨道跃迁 

分 类 号：O561.4[理学—原子与分子物理]