Heidelberg 2015 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 13: Collisions & Energy Transfer

MO 13.7: Vortrag

Mittwoch, 25. März 2015, 12:45–13:00, PH/SR106

Rotational Angular Momentum Polarisation of HCl and HF in H+FCl(v=0-5, j=0-9)→HCl+F and HF+Cl at E_rel = 0.5-20 kcal/mol — •Victor Wei-Keh Chao — Department of Chemical and Materials Engineering, National Kaohsiung University of Applied Sciences, 80782 Kaohsiung, Taiwan, R.O.C. — Group 1101, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023 P.R.C. — Victor Basic Research Laboratory e. V. D-33602 Bielefeld, Germany

QCT calculation with trajectories 100,000 for the title reactions on the DHTSN ground 1 ²A’ PES has been done. Having the early barrier patterns, both PESs with barrier heights 2.2 and 2.6 kcal/mol, at (2.05, 1.75) and (1.9, 1.7) Å, respectively, can cause bent intermediate [HClF] and [HFCl] ca. 120^o. Polar p(ϑ_r), azimuthal p(ϕ_r), dihedral p(ϑ_r, ϕ_r) and PDDCS angular distr. of HCl and HF depend. upon FCl(v, j) show, that both are at ϑ_r= 90^o for all E_rel, v and j; at ϕ_r = 270^o and 90^o, respectively, for FCl (v=0-2, j=0-9) at E_rel≈5 kcal/mol; both at ϕ_r = 270^o for FCl (v=2-5, j=0-9) at E_rel≈15 kcal/mol; for FCl (v=0-5, j=0-9) at E_rel≈ 0.5-1 kcal/mol around E_th is uncertain; both are scattered back- (ϑ_t=180^o) and forwards (90^o); both are strongly aligned at E_rel≤1 kcal/mol. Influence of E_rel becomes decisive at E_rel≥ 5 kcal/mol, independ. on v or j. Intergration of a higher PES might unnecessary. Support with QCT-PDDCS code by K-L. Han, Group 1101, and financial aids by DICP, CAS (KF-2013-01, KF-2014-01), and VBR in Bielefeld are acknowledged. Ref. V.W.-K. Wu, PCCP. 13 (2011) 9407; 14 (2012) 16784; Chin. Phys. B, 22 (2013) 103101-1-13.