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Ab initio Study on Ionization Energies of 3-Amino-1-propanol
Ke-dong Wang*,Ying-bin Jia,Zhen-jiang Lai,Yu-fang Liu
Author NameAffiliationE-mail
Ke-dong Wang* College of Physics and Information Engineering, Henan Key Laboratory Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China wangkd@htu.cn 
Ying-bin Jia College of Physics and Information Engineering, Henan Key Laboratory Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China  
Zhen-jiang Lai College of Physics and Information Engineering, Henan Key Laboratory Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China  
Yu-fang Liu College of Physics and Information Engineering, Henan Key Laboratory Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China  
Abstract:
Fourteen conformers of 3-amino-1-propanol as the minima on the potential energy surface are examined at the MP2/6-311++G** level. Their relative energies calculated at B3LYP, MP3 and MP4 levels of theory indicated that two most stable conformers display the in- tramolecular OH…N hydrogen bonds. The vertical ionization energies of these conformers calculated with ab initio electron propagator theory in the P3/aug-cc-pVTZ approximation are in agreement with experimental data from photoelectron spectroscopy. Natural bond orbital analyses were used to explain the differences of IEs of the highest occupied molec-ular ortibal of conformers. Combined with statistical mechanics principles, conformational distributions at various temperatures are obtained and the temperature dependence of pho-toelectron spectra is interpreted.
Key words:  Ab initio, 3-amino-1-propanol conformer, Vertical ionization energy, Hydrogen bond, Natural bond orbital
FundProject:
从头算研究3-氨基-1-丙醇的电离能
王克栋*,贾迎宾,赖振讲,刘玉芳
摘要:
采用MP2/6-311++G**方法研究了3-氨基-1-丙醇势能面上能量最低的14种构象. 运用B3LYP, MP3和MP4计算了构象的相对能量,结果说明含有分子内OH…N氢键的两种构象最稳定. 电子传播子理论的P3/aug-cc-pVTZ近似方法计算了构象的电离能,与光电子能谱的实验数据符合较好. 运用自然键轨道理论解释了构象间最外价壳层轨道电离能的差异. 结合统计力学原理,计算了不同温度下的构象分布,解释了光电子能谱依赖温度的原因.
关键词:  从头算,3-氨基-1-丙醇,垂直电离能,氢键,自然键轨道
DOI:10.1088/1674-0068/24/03/315-318
分类号: