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

作　　者：王程辉[1] 胡永华[1] 王健[2] 徐迎波[1] 潘洋[2] 

机构地区：[1]安徽中烟工业有限责任公司技术中心,合肥市高新区天达路9号230088 [2]中国科学技术大学国家同步辐射实验室,合肥市合作化南路42号230029

出　　处：《烟草科技》2011年第12期26-33,共8页Tobacco Science & Technology

基　　金：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)

摘　　要：为了系统地评估量子化学密度泛函方法[B3LYP/6-311++G(d,p)]和组合从头算方法(G3B3)在预测电离能上的可靠性,以70种已知电离能的卷烟烟气化学组分作为验证集进行了计算和分析,并对一些未知电离能的烟气组分进行了计算;同时,运用自制的卷烟烟气采样器结合同步辐射光电离质谱技术对卷烟烟气气相化学成分进行了在线分析,测定了光电离质谱和光电离效率谱,获得了一些烟气组分电离能的实验值。结果表明,G3B3方法可以准确地计算不同类型烟气组分的电离能,精度可达0.06 eV,其计算结果较适用于卷烟烟气化学成分的定性分析。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 

分 类 号：S411.2[农业科学—植物保护]