【摘要】 利用可调谐真空紫外同步辐射和分子束实验装置在8.0～15.5 eV的光子能量范围内,研究2-甲基-2-内烯-1-醇的光电离解离.测出母体离子和碎片离子:C₄H₈O⁺、C₄H₇O⁺、C₃H₅O⁺、C₄H₇⁺、C₄H₆⁺、C₄H₅⁺、C₂H₄O⁺、C₂H₃O⁺、C₃H₆⁺、C₃H₅⁺、C₃H₃⁺、CH₃O⁺和CHO⁺的光电离效率曲线,并获得母体分子的电离能和碎片离子的实验出现势.在B3LYP/6-31+G（d,p）理论水平上,计算光电离过程中母体分子、过渡态和中间体的稳定结构.采用CCSD（T）/cc-pVTZ耦合簇方法计算零点能,得到母体电离能和碎片离子的出现势.通过实验和理论研究,提出2-甲基-2-丙烯-1-醇的光解离路径,分子内氢转移是其中大部分解离途径中的主要过程.更多还原

【Abstract】 The photoionization and dissociation of 2-methyl-2-propen-1-ol（MPO） have been investigated by using molecular beam experimental apparatus with tunable vacuum ultraviolet synchrotron radiation in the photon energy region of 8.0-15.5 e V. The photoionization efficiency（PIE） curves for molecule ion and fragment ions: C₄H₈O⁺, C₄ H₇O⁺, C₃H₅O⁺,C₄ H₇⁺, C4H6+, C4H5+, C2H4 O+, C2H3 O+, C3H6+, C3H5+, C₃H₃⁺, CH₃O+, CHO+have been measured, and the ionization energy（IE） and the appearance energies（AEs） of the fragment ions have been obtained. The stable species and the first order saddle points have been calculated on the CCSD（T）/cc-pv TZ//B3 LYP/6-31+G（d,p） level. With combination of theoretical and experimental results, the dissociative photoionization pathways of 2-methyl-2-propen-1-ol are proposed. Hydrogen migrations within the molecule are the dominant processes in most of the fragmentation pathways of MPO.更多还原