The DFT Quantum Chemistry Study of the Simplest Alkylthio Radicals

摘要：

　　The electron affinities of the simplest alkylthio radicals have been examined using four hybrid Hartree-Fock/density functional methods.The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s-and p-type functions.Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE).The most reliable adiabatic electron affinities, obtained at the DZP++ B3LYP level of theory, are 1.93 eV (C2H5S), 1.93 eV (a-C3H7S), 2.02 eV (b-C3H7S), 1.94 eV (a-C4H9S), 1.95 eV (b-C4H9S), 2.07 eV (a-CsH11S), 2.08 eV (b-C5H11S), 2.09 eV (c-CsH11S), respectively.Compared with the experimental values, the average absolute error of the B3LYP method is 0.04 eV.

关键词： Alkylthio radicals density functional theory (DFT) electron affinities

作者: GAO Aifang LI Fanghong SUN Jianhui

作者单位: School of Water Resources and Environment,Shijiazhuang University of Economics,P.R.China;Hebei Provi School of Water Resources and Environment,Shijiazhuang University of Economics,P.R.China China Metallurgical Geological Exploration Geotechnical Engineering CO.LTD,P.R.China

会议类型: 国际会议

会议名称: 第十八届凯洛林国际地质学术研讨会(The 18th Kerulien International Conference on Geological)

会议地点: 石家庄

会议语种:英文

页码: 645-649

在线出版日期: 2013-09-20（万方平台首次上网日期，不代表论文的发表时间）