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Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine
Ke-dong Wang*,Da-peng Yang,Yu-fang Liu
Author NameAffiliationE-mail
Ke-dong Wang* College of Physics and information Engineering, Henan Normal University, Xinxiang 453007, China wangkd@htu.cn 
Da-peng Yang College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China  
Yu-fang Liu College of Physics and information Engineering, Henan Normal University, Xinxiang 453007, China  
Abstract:
Six low-lying tautomers of 1-methyl-hypoxanthine have been studied at the B3LYP/aug-cc-pVDZ level. Two tautomers N7H and N9H with the comparable energies are far more stable than the others. The vertical ionization energies of the tautomers calculated with ab initio electron propagator theory in the P3/aug-cc-pVDZ approximation are in agreement with the experimental data from photoelectron spectroscopy. According to the calculated relative energies and the comparison between the simulated and the experimental photoelectron spectra, it demonstrates that there are at least two tautomers of 1-methyl-hypoxanthine in the gas-phase experiments.
Key words:  Tautomer, Ionization energy, Relative energy, Photoelectron spectrum
FundProject:
从头计算研究1-甲基-次黄嘌呤的电离能
王克栋*,杨大鹏,刘玉芳
摘要:
采用从头计算B3LYP/Aug-cc-pVDZ方法研究了1-甲基-次黄嘌呤最稳定的六种可变异构体. 两种异构体N7H 和N9H有着相当的能量,远比其它异构体稳定. 理论计算了各种可变异构体的转动常数和偶极矩. 运用电子传播子理论P3近似方法计算稳定异构体外价壳层轨道的电离能,计算结果与光电子能谱实验结果符合较好. 根据异构体的相对能量以及理论模拟电离能谱和实验光电子能谱之间的比较,说明在气相光电子能谱实验中至少存在两种可变异构体.
关键词:  可变异构体,电离能,相对能量,光电离能谱
DOI:10.1088/1674-0068/25/05/540-544
分类号: