尼古丁的密度泛函研究  

Density functional theory study on the properties of ground state nicotine molecule

作　　者：罗友香 吴永刚[1] LUO You-xiang WU Yong-gang(School of Physics and Electronics, Guizhou Education University, Guiyang, Guizbou, 550018)

机构地区：[1]贵州师范学院物理与电子科学学院,贵州贵阳550018

出　　处：《贵州师范学院学报》2016年第9期54-58,共5页Journal of Guizhou Education University

基　　金：贵州师范学院校级项目(编号14YB008);国家自然科学基金(批准号:11364007)

摘　　要：选用密度泛函(DFT)B3LYP/6-311+G(d,p)方法及基组对尼古丁分子结构进行优化,并计算讨论了分子的能量,电荷布居,红外光谱,前线分子轨道,能隙及热力学参数等。结果表明:尼古丁分子稳定时能量E=-499.109 a.u.,能隙Eg=-0.17105a.u.,尼古丁分子共72种振动模式,对其红外光谱由高频到低频4个区域进行归属,计算得到的C-H,C=C,C=N键振动频率与实验测得的对应吡啶类分子中键匹配,表明计算是合理和可行的,这为后续吡啶类衍生物提供光谱和电子结构的分析和参考。We have investigated the equilibrium structure, total energy, infrared intensities, the highest occu- pied molecular orbital（HOMO） energy level, the lowest unoccupied molecular orbital （LUMO）energy level, band gap, and atomic charge distribution of Nicotine using density functional theoretical （DFT）method with B3LYP 6 - 311 ＋ G （d, p）basis set. It is found that the total energy and the band gap of Nicotine molecules is -499. 109 a. u. and -0.17105a. u. respectively. 72 vibrational modes of nicotine molecules are located into four regions from high frequency to low frequency in the infrared spectra region, one notes that the vibrational frequencies of the C - H, C = C, C = N bonds keep almost the same value with that of the corresponding pyridine molecules, which indicates that our numerical model are reasonable and feasible. Our calculation results will provide a preference for the sub- sequent studies on the spectrum and electronic structures of the pyridine derivatives.

关 键 词：尼古丁 密度泛函理论 电子结构 

分 类 号：O56[理学—原子与分子物理]