caa a22 4500 605512590 CHVBK 20210128100656.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00894-015-2634-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2634-0 Huang Yanru College of Science, Liaoning Shihua University, 113001, Fushun, China aut Effect of collision energy on the reaction mechanism of C(3P) + OH( X 2 Π ) → CO( X 1 Σ +) + H(2S) [Elektronische Daten] [Yanru Huang] Quasiclassical trajectory calculations based on a fully global ab initio potential energy surface of the rotational angular momentum polarisation of the product CO in the title reaction are reported. The alignment and orientation of the rotational angular momentum of the CO fragment in the scattering frame were found to be sensitive to the initial collision energy chosen. Differences in the angular momentum polarization at different collision energies were traced to differences in the microscopic reaction mechanism. The results of this study suggest that the title reaction is mainly dominated by an abstraction reaction mechanism (involving the short-lived and metastable intermediate complex COH) at low collision energies; however, at relatively high energies, an insertion reaction mechanism (involving the long-lived and stable intermediate complex HCO) plays a role. Graphical Abstract Schematic of the abstraction mechanism, which leads to the orientation of the angular momentum of the product CO along the positive y-axis. The H atom is red, the C atom is yellow, and the O atom is green. Crosses and circles represent directions into and out of the scattering plane Springer-Verlag Berlin Heidelberg, 2015 Quasiclassical trajectory method nationallicence Collision energy nationallicence Angular momentum polarization nationallicence Reaction mechanism nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-8 1610-2940 21:4<1 2015 21 894 https://doi.org/10.1007/s00894-015-2634-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2634-0 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Huang Yanru College of Science, Liaoning Shihua University, 113001, Fushun, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/4(2015-04-01), 1-8 1610-2940 21:4<1 2015 21 894