Tobacco Science & Technology, 2011, 12, p. 26-33., ISSN.1002-0861
Calculation of ionization energy of cigarette smoke component and its applications in qualitative analysis
1. Technology Center, China Tobacco Anhui Industrial Co., Ltd., Hefei 230088, P.R. China; 2. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, P.R. China
: 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...