Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H[subscript 2]) → HX + H(X = C([superscript 1]D), S([superscript 1]D))

Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H[subscript 2]) → HX + H(X = C([superscript 1]D), S([superscript 1]D))

Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700 (2014)], we extend it to two other prototypical insertion reactions with much less e...

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Bibliographic Details
Main Authors: Suleimanov, Yury V., Kong, Wendi J., Guo, Hua, Green, William H.
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:en_US
Published: American Institute of Physics (AIP) 2015
Online Access:http://hdl.handle.net/1721.1/93151
https://orcid.org/0000-0001-9813-8574

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