caa a22 4500 605511721 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2827-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2827-6 Chao (Wu) Victor Wu Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, No. 415, Chien Kung Road, Sanmin District, 80778, Kaohsiung, Taiwan, Republic of China aut Product rotational angular momentum polarization of H + FCl (v = 0-5; j = 0, 3, 6, 9) → HF + Cl and HCl + F at Erel = 0.5-20kcal mol−1 [Elektronische Daten] [Victor Chao (Wu)] The rotational angular momentum polarizations of product molecules of the title reactions on the ground potential energy surface 1 2A′ of DHTSN [Deskevic et al. J Chem Phys 2006, 124, 224303] have been studied using the quasi-classical trajectory method. Reaction dynamic results of the HF product channel comparing with another channel of HCl with 100,000 trajectories can be accurately resolved. We show the value of the polar p(ϑr) in the range of 0° ≤ ϑr ≤ 180°, azimuthal p(φr) in the range of 0° ≤ φr ≤ 360°, and dihedral p(ϑr, φr) in the ranges of 0° ≤ ϑr ≤ 180° and 0° ≤ φr ≤ 360°; the angular distributions of the product molecules HF and HCl at relative Erel = 0.5, 1, 2, 5, 10, 15, and 20kcal mol−1; and four polarization-dependent differential cross sections (PDDCSs) of HF and HCl at Erel = 0.5, 1, 2, 5, 10, and 15kcal mol−1. p(φr) distributions at v = 0-5, and j = 0, 3, 6, 9 at every Erel are plotted cylindrically together. The stereo dynamic transformation reaction dependent upon the rovibrational states of the reactant molecule FCl and its relative translational energies around 0.5-5kcal mol−1 can be significantly differentiated. Translational and rovibrational enhancements of the title reactions on both early barrier potential energy surfaces have been shown in great detail and clarified. Reaction mechanisms of forward and backward scattering of the product molecules HF and HCl, respectively, have been obtained. Graphical Abstract H + FCl → either HF + Cl (left) or HCl + F (right) is moving along a trajectory on the respective PES Springer-Verlag Berlin Heidelberg, 2015 Alignment nationallicence Forward and backward scattering mechanism nationallicence H + FCl → HCl + F nationallicence H + FCl → HF + Cl nationallicence PDDCS nationallicence Stereo dynamics nationallicence Translational and rovibrational enhancements nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-39 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2827-6 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/s00894-015-2827-6 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Chao (Wu) Victor Wu Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, No. 415, Chien Kung Road, Sanmin District, 80778, Kaohsiung, Taiwan, Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-39 1610-2940 21:12<1 2015 21 894