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：杨聚宝[1] 王美婷[1] 王克栋[1] 刘玉芳[1] 

机构地区：[1]河南师范大学物理与电子工程学院,新颖453007

出　　处：《Chinese Journal of Chemical Physics》2013年第4期381-386,J0001,共7页化学物理学报（英文）

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.

关 键 词：Ab initio calculation Ionization energy Photoelectron spectroscopy Dysonorbital 

分 类 号：O[理学]