Ionization Energies and Dyson Orbials of Allyl Alcohol and Allyl Mercaptan Conformers
烯丙醇和烯丙硫醇构象的Dyson轨道和电离能作者机构：河南师范大学物理与电子工程学院新颖453007
出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)
年 卷 期：2013年第26卷第4期
页 面：381-386,J0001页
核心收录：
学科分类：07[理学]
基 金：supported by the Foundation of Henan Educational Committee the Doctoral Research Fund of Henan Normal University
主 题：Ab initio calculation Ionization energy Photoelectron spectroscopy Dysonorbital
摘 要：The conformers of allyl alcohol and allyl mercaptan were studied with B3LYP/aug-cc-pVTZ method. Their relative energies were calculated at MP3, MP4（SDQ）, and CCSD（T） levels. The most stable conformers for these two molecules are Gauche-gauche＇ （Gg＇）. The theo-retical photoelectron spectra simulated with the calculated ionization energies demonstrate that there are at least four conformers in allyl alcohol and four conformers in allyl mercaptan in the gas-phase experiments. The Dyson orbitals of the highest occupied molecular orbital （HOMO） and the next HOMO （HOMO-1） of allyl mercaptan Ggt conformer show strongly mixing ns and πc=c characteristics, which may be due to the resonance and inductive effects between πc=c and ns in HOMO-1 and HOMO.
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