naa a22 4500 510734561 CHVBK 20180411083005.0 cr unu---uuuuu 180411e20130901xx s 000 0 eng 10.1007/s12039-013-0475-x doi (NATIONALLICENCE)springer-10.1007/s12039-013-0475-x Quasi-classical trajectory study of the reaction H′+ HS on a new ab initio potential energy surface H2S (3A″) [Elektronische Daten] [JINGHAN ZOU, SHUHUI YIN, DAN WU, MINGXING GUO, XUESONG XU, HONG GAO, LEI LI, LI CHE] Theoretical study on the dynamics of reactions H′+ HS(v = 0, j = 0)→H2+ S and H′+ HS(v = 0, j = 0)→H + H′S is performed with quasi-classical trajectory (QCT) method on a new ab initio potential energy surface for the lowest triplet state of H2S (3A″) constructed in 2012 by Lv et al. The QCT-calculated reaction integral cross-sections are in good agreement with previous quantum wave packet results over the collision energy range of 0-50 kcal/mol. Both the abstraction and exchange reactions are governed by direct reaction dynamics and the trajectories follow the minimum energy path. The rotational angular momentum vector j′ of products in the two reaction channels are not only aligned perpendicular to scattering plane but also oriented along the negative direction of the axis perpendicular to the scattering plane. With the increase in collision energy, the variation trends of product polarization in the two reaction channels are different and that may be attributed to the obviously different characteristic of the two channels on the potential energy surface. Graphical Abstract Alignment and orientation of the product rotational angular momentum vector j′ of the abstraction reaction H′ + HS(v = 0, j = 0)→H2 + S and the exchange reaction H′ + HS(v = 0, j = 0)→H + H′S. Indian Academy of Sciences, 2013 Reaction stereodynamics nationallicence quasi-classical trajectory nationallicence cross-section nationallicence polarization nationallicence ZOU JINGHAN Department of Physics, Dalian Maritime University, 116026, Dalian, China aut YIN SHUHUI Department of Physics, Dalian Maritime University, 116026, Dalian, China aut WU DAN Department of Physics, Dalian Maritime University, 116026, Dalian, China aut GUO MINGXING Environmental Science and Engineering College, Dalian Maritime University, 116026, Dalian, Liaoning, China aut XU XUESONG Department of Physics, Dalian Maritime University, 116026, Dalian, China aut GAO HONG Department of Physics, Dalian Maritime University, 116026, Dalian, China aut LI LEI Department of Physics, Dalian Maritime University, 116026, Dalian, China aut CHE LI Department of Physics, Dalian Maritime University, 116026, Dalian, China aut Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1237-1245 0974-3626 125:5<1237 2013 125 12039 https://doi.org/10.1007/s12039-013-0475-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12039-013-0475-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- ZOU JINGHAN Department of Physics, Dalian Maritime University, 116026, Dalian, China aut NATIONALLICENCE 700 1- YIN SHUHUI Department of Physics, Dalian Maritime University, 116026, Dalian, China aut NATIONALLICENCE 700 1- WU DAN Department of Physics, Dalian Maritime University, 116026, Dalian, China aut NATIONALLICENCE 700 1- GUO MINGXING Environmental Science and Engineering College, Dalian Maritime University, 116026, Dalian, Liaoning, China aut NATIONALLICENCE 700 1- XU XUESONG Department of Physics, Dalian Maritime University, 116026, Dalian, China aut NATIONALLICENCE 700 1- GAO HONG Department of Physics, Dalian Maritime University, 116026, Dalian, China aut NATIONALLICENCE 700 1- LI LEI Department of Physics, Dalian Maritime University, 116026, Dalian, China aut NATIONALLICENCE 700 1- CHE LI Department of Physics, Dalian Maritime University, 116026, Dalian, China aut NATIONALLICENCE 773 0- Journal of Chemical Sciences Springer India 125/5(2013-09-01), 1237-1245 0974-3626 125:5<1237 2013 125 12039 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer