Synchrotron radiation VUV double photoionization of some small molecules

doi:10.1088/1674-1056/20/4/043201

中国物理B ›› 2011, Vol. 20 ›› Issue (4): 43201-043201.doi: 10.1088/1674-1056/20/4/043201

Synchrotron radiation VUV double photoionization of some small molecules

王振亚¹, 单晓斌², 盛六四², 张杰³, 余春日³, 赵玉杰⁴

(1)Laboratory of Environmental Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China; (2)National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China; (3)School of Physics and Electrical Engineering, Anqing Normal College, Anqing 246011, China; (4)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

收稿日期:2010-08-25 修回日期:2010-10-10 出版日期:2011-04-15 发布日期:2011-04-15
基金资助:
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).

Synchrotron radiation VUV double photoionization of some small molecules

Zhao Yu-Jie(赵玉杰)^a)b), Shan Xiao-Bin(单晓斌)^b), Sheng Liu-Si(盛六四)^b)†, Wang Zhen-Ya(王振亚)^c), Zhang Jie(张杰)^a), and Yu Chun-Ri(余春日)^a)

^a School of Physics and Electrical Engineering, Anqing Normal College, Anqing 246011, China; ^b National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230029, China; ^c Laboratory of Environmental Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China

Received:2010-08-25 Revised:2010-10-10 Online:2011-04-15 Published:2011-04-15
Supported by:
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/Abstract

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⁺, 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.

关键词: double photoionization, synchrotron radiation, dication, adiabatic double ionization energy

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.

Key words: double photoionization, synchrotron radiation, dication, adiabatic double ionization energy

中图分类号: (Photoionization and excitation)

32.80.-t

33.20.Ni (Vacuum ultraviolet spectra) 34.80.Gs (Molecular excitation and ionization) 82.50.-m (Photochemistry)

赵玉杰, 单晓斌, 盛六四, 王振亚, 张杰, 余春日. Synchrotron radiation VUV double photoionization of some small molecules[J]. 中国物理B, 2011, 20(4): 43201-043201.

Zhao Yu-Jie(赵玉杰), Shan Xiao-Bin(单晓斌), Sheng Liu-Si(盛六四), Wang Zhen-Ya(王振亚), Zhang Jie(张杰), and Yu Chun-Ri(余春日) . Synchrotron radiation VUV double photoionization of some small molecules[J]. Chin. Phys. B, 2011, 20(4): 43201-043201.

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Synchrotron radiation VUV double photoionization of some small molecules

Synchrotron radiation VUV double photoionization of some small molecules

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