Double-Roaming Dynamics in the H + C2H2 -> H-2 + C2H Reaction: Acetylene-Facilitated Roaming and Vinylidene-Facilitated Roaming

Fu, YL; Bai, YY; Han, YC; Fu, BN; Zhang, DH

Han, YC (corresponding author), Dalian Univ Technol, Sch Phys, Dalian 116024, Peoples R China.; Fu, BN (corresponding author), Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China.; Fu, BN (corresponding author), Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021; 12 (17): 4211

Abstract

We report two novel roaming pathways for the H + C2H2 -> H-2 + C2H reaction by performing extensive quasiclassical trajectory calculations on a new......

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