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

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:
; ;
Publication Date:
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.
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
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.
@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}
}