烟草科技Issue(12)：26-33,8.
卷烟烟气化学成分的电离能计算及其在定性分析中的应用
Calculation of Ionization Energy of Cigarette Smoke Component and its Applications in Qualitative Analysis
摘要
Abstract
In order to systemically evaluate the reliability of the method of predicting ionization energy with density functional method in quantum chemistry [B3LYP/6-311++G(d,p)] and composite ab initio (G3B3), 70 chemical portions of known ionization energy in cigarette smoke were calculated and analyzed as the validation set, and some smoke portions of unknown ionization energy were calculated. Meanwhile, by synchrotron radiation photoionization mass spectrometry assisted with an in-house cigarette smoke sampler, the gas phase components in cigarette smoke were on-line analyzed. The photoionization mass spectra and photoionization efficiency spectra were measured, also obtained were the experimental values of the ionization energy of some smoke portions. The results showed that G3B3 method was competent for calculating ionization energy of various smoke portions, the accuracy was up to 0.06 eV, and the calculated results were suitable for the qualitative analysis of cigarette smoke components.关键词
卷烟烟气/电离能/量子化学计算/G3B3方法/密度泛函方法/定性分析Key words
Cigarette smoke/ Ionization energy/ Quantum-chemistry calculation/ G3B3/ Density functional theory/ Qualitative analysis分类
农业科技引用本文复制引用
王程辉,胡永华,王健,徐迎波,潘洋..卷烟烟气化学成分的电离能计算及其在定性分析中的应用[J].烟草科技,2011,(12):26-33,8.基金项目
安徽中烟工业公司科技计划资助项目"卷烟烟气在线分析方法构建"(20083001). （20083001）
