Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study

doi:https://doi.org/10.1063/1.4907940

Title: Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study

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Abstract

Dissociation dynamics of the temporary negative ions of ethanol and acetaldehyde formed by the low-energy electron attachments is investigated by using the anion velocity map imaging technique and ab initio molecular dynamics simulations. The momentum images of the dominant fragments O{sup −}/OH{sup −} and CH{sub 3}{sup −} are recorded, indicating the low kinetic energies of O{sup −}/OH{sup −} for ethanol while the low and high kinetic energy distributions of O{sup −} ions for acetaldehyde. The CH{sub 3}{sup −} image for acetaldehyde also shows the low kinetic energy. With help of the dynamics simulations, the fragmentation processes are qualitatively clarified. A new cascade dissociation pathway to produce the slow O{sup −} ion via the dehydrogenated intermediate, CH{sub 3}CHO{sup −} (acetaldehyde anion), is proposed for the dissociative electron attachment to ethanol. After the electron attachment to acetaldehyde molecule, the slow CH{sub 3}{sup −} is produced quickly in the two-body dissociation with the internal energy redistributions in different aspects before bond cleavages.

Authors:: Wang, Xu-Dong; Xuan, Chuan-Jin; Feng, Wen-Ling

Publication Date:: 2015-02-14

OSTI Identifier:: 22416117

Resource Type:: Journal Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 142; Journal Issue: 6; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACETALDEHYDE; ANIONS; CLEAVAGE; DISSOCIATION; ELECTRON ATTACHMENT; ETHANOL; FRAGMENTATION; KINETIC ENERGY; MOLECULAR DYNAMICS METHOD; MOLECULES; TWO-BODY PROBLEM; VELOCITY

Citation Formats


                    Wang, Xu-Dong, Xuan, Chuan-Jin, Feng, Wen-Ling, and Tian, Shan Xi, E-mail: sxtian@ustc.edu.cn. Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study.  United States: N. p., 2015. 
        Web.  doi:10.1063/1.4907940.

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                    Wang, Xu-Dong, Xuan, Chuan-Jin, Feng, Wen-Ling, & Tian, Shan Xi, E-mail: sxtian@ustc.edu.cn. Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study.  United States.  https://doi.org/10.1063/1.4907940

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                    Wang, Xu-Dong, Xuan, Chuan-Jin, Feng, Wen-Ling, and Tian, Shan Xi, E-mail: sxtian@ustc.edu.cn. Sat .  
        "Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study".  United States.  https://doi.org/10.1063/1.4907940.

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@article{osti_22416117,

  title        = {Dissociative electron attachments to ethanol and acetaldehyde: A combined experimental and simulation study},

  author       = {Wang, Xu-Dong and Xuan, Chuan-Jin and Feng, Wen-Ling and Tian, Shan Xi, E-mail: sxtian@ustc.edu.cn},

  abstractNote = {Dissociation dynamics of the temporary negative ions of ethanol and acetaldehyde formed by the low-energy electron attachments is investigated by using the anion velocity map imaging technique and ab initio molecular dynamics simulations. The momentum images of the dominant fragments O{sup −}/OH{sup −} and CH{sub 3}{sup −} are recorded, indicating the low kinetic energies of O{sup −}/OH{sup −} for ethanol while the low and high kinetic energy distributions of O{sup −} ions for acetaldehyde. The CH{sub 3}{sup −} image for acetaldehyde also shows the low kinetic energy. With help of the dynamics simulations, the fragmentation processes are qualitatively clarified. A new cascade dissociation pathway to produce the slow O{sup −} ion via the dehydrogenated intermediate, CH{sub 3}CHO{sup −} (acetaldehyde anion), is proposed for the dissociative electron attachment to ethanol. After the electron attachment to acetaldehyde molecule, the slow CH{sub 3}{sup −} is produced quickly in the two-body dissociation with the internal energy redistributions in different aspects before bond cleavages.},

  doi          = {10.1063/1.4907940},

  url          = {https://www.osti.gov/biblio/22416117},
  journal      = {Journal of Chemical Physics},

  issn         = {0021-9606},

  number       = 6,

  volume       = 142,

  place        = {United States},

  year         = {2015},

  month        = {2}

}

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