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Title: Theoretical study of radiative electron attachment to CN, C{sub 2}H, and C{sub 4}H radicals

A first-principle theoretical approach to study the process of radiative electron attachment is developed and applied to the negative molecular ions CN{sup −}, C{sub 4}H{sup −}, and C{sub 2}H{sup −}. Among these anions, the first two have already been observed in the interstellar space. Cross sections and rate coefficients for formation of these ions by direct radiative electron attachment to the corresponding neutral radicals are calculated. For the CN molecule, we also considered the indirect pathway, in which the electron is initially captured through non-Born-Oppenheimer coupling into a vibrationally resonant excited state of the anion, which then stabilizes by radiative decay. We have shown that the contribution of the indirect pathway to the formation of CN{sup −} is negligible in comparison to the direct mechanism. The obtained rate coefficients for the direct mechanism at 30 K are 7 × 10{sup −16} cm{sup 3}/s for CN{sup −}, 7 × 10{sup −17} cm{sup 3}/s for C{sub 2}H{sup −}, and 2 × 10{sup −16} cm{sup 3}/s for C{sub 4}H{sup −}. These rates weakly depend on temperature between 10 K and 100 K. The validity of our calculations is verified by comparing the present theoretical results with data from recent photodetachment experiments.
Authors:
; ;  [1] ; ;  [2] ;  [3]
  1. Department of Chemical Engineering and Materials Science, University of California at Davis, Davis, California 95616 (United States)
  2. Laboratoire Aimé Cotton, CNRS/Université Paris-Sud/ENS Cachan, bât. 505, Campus d’Orsay, 91405 Orsay Cedex (France)
  3. Department of Physics, University of Central Florida, Orlando, Florida 32816 (United States)
Publication Date:
OSTI Identifier:
22490817
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; ANIONS; BORN-OPPENHEIMER APPROXIMATION; COMPARATIVE EVALUATIONS; CROSS SECTIONS; ELECTRON ATTACHMENT; ELECTRONS; EXCITED STATES; INTERSTELLAR SPACE; MOLECULAR IONS; RADIATIVE DECAY; RADICALS