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Synchrotron radiation VUV double photoionization of some small molecules
作者姓名:赵玉杰  单晓斌  盛六四  王振亚  张杰  余春日
作者单位:School of Physics and Electrical Engineering,Anqing Normal College National Synchrotron Radiation Laboratory,School of Nuclear Science and Technology,University of Science and Technology of China Laboratory of Environmental Spectroscopy,Anhui Institute of Optics and Fine Mechanics,Chinese Academy of Sciences
基金项目:Project supported by the National Natural Science Foundation of China (Grant No. 10874167) and the Knowledge Innovation Foundation of the Chinese Academy of Sciences (Grant No. KJCX2-YW-N24).
摘    要:The VUV double photoionizations of small molecules (NO,CO,CO2 ,CS2 ,OSC and NH3 ) were investigated with photoionization mass spectroscopy using synchrotron radiation. The double ionization energies of molecules were determined with photoionization efficiency spectroscopy. The total energies of these molecules and their parent dications (NO2+ ,CO2+ ,CO2+2 ,CS2+2 ,OSC2+ and NH2+3 ) were calculated using the Gaussian 03 program and Gaussian 2 calculations. Then,the adiabatic double ionization energies of the molecules were predicated by using high accuracy energy mode. The experimental double ionization energies of these small molecules were all in reasonable agreement with their respective calculated adiabatic double ionization energies. The mechanisms of double photoionization of these molecules were discussed based on a comparison of our experimental results with those predicted theoretically. The equilibrium geometries and harmonic vibrational frequencies of molecules and their parent dications were calculated by using the MP2 (full) method. The differences in configurations between these molecules and their parent dications were also discussed on the basis of theoretical calculations.

关 键 词:double  photoionization  synchrotron  radiation  dication  adiabatic  double  ionization  energy
收稿时间:2010-08-25

Synchrotron radiation VUV double photoionization of some small molecules
Zhao Yu-Jie,Shan Xiao-Bin,Sheng Liu-Si,Wang Zhen-Y,Zhang Jie and Yu Chun-Ri.Synchrotron radiation VUV double photoionization of some small molecules[J].Chinese Physics B,2011,20(4):43201-043201.
Authors:Zhao Yu-Jie  Shan Xiao-Bin  Sheng Liu-Si  Wang Zhen-Y  Zhang Jie and Yu Chun-Ri
Institution:School of Physics and Electrical Engineering, Anqing Normal College, Anqing 246011, China;National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China;National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China;National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China;Laboratory of Environmental Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;School of Physics and Electrical Engineering, Anqing Normal College, Anqing 246011, China;School of Physics and Electrical Engineering, Anqing Normal College, Anqing 246011, China
Abstract:The VUV double photoionizations of small molecules (NO, CO, CO2, CS2, OSC and NH3) were investigated with photoionization mass spectroscopy using synchrotron radiation. The double ionization energies of molecules were determined with photoionization efficiency spectroscopy. The total energies of these molecules and their parent dications (NO2+, CO2+, CO22+, CS22+, OSC2+and NH32+) were calculated using the Gaussian 03 program and Gaussian 2 calculations. Then, the adiabatic double ionization energies of the molecules were predicated by using high accuracy energy mode. The experimental double ionization energies of these small molecules were all in reasonable agreement with their respective calculated adiabatic double ionization energies. The mechanisms of double photoionization of these molecules were discussed based on a comparison of our experimental results with those predicted theoretically. The equilibrium geometries and harmonic vibrational frequencies of molecules and their parent dications were calculated by using the MP2 (full) method. The differences in configurations between these molecules and their parent dications were also discussed on the basis of theoretical calculations.
Keywords:double photoionization  synchrotron radiation  dication  adiabatic double ionization energy
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