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Title: Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D))

Authors:
 [1] ;  [2] ;  [3] ;  [2]
  1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA, Computation-based Science and Technology Research Center, Cyprus Institute, 20 Kavafi Street, Nicosia 2121, Cyprus
  2. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
  3. Department of Chemical and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
Publication Date:
OSTI Identifier:
1226630
Grant/Contract Number:
SC0001198; FG02-05ER15694
Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English