Quasiclassical trajectory study of fast H-atom collisions with acetylene.
Translationally hot H collisions with the acetylene are investigated using quasiclassical trajectory calculations, on a recent full-dimensional ab initio-based potential energy surface. Three outcomes are focused on: non-reactive energy transfer via prompt collisions, non-reactive energy transfer via the formation of the vinyl complex, and reactive chemical H-atom exchange, also via complex formation. The details of these outcomes are presented and correlated with the collision lifetime. Large energy transfer is found via complex formation, which can subsequently decay back to reactants, a non-reactive event, or to new products, a reactive event. For the present system, these two events are experimentally indistinguishable.
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.
Yong-Chang
YC
Han
Amit R
AR
Sharma
Joel M
JM
Bowman
D000114:Acetylene / Q000737:chemistry*; D004735:Energy Transfer; D006859:Hydrogen / Q000737:chemistry*; D011789:Quantum Theory
D006859:Hydrogen; D000114:Acetylene