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À propos de : Influence of Reagent Rotation on (H-, D2) and (D-, H2) Collisions: A Quantum MechanicalStudy        

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  • Influence of Reagent Rotation on (H-, D2) and (D-, H2) Collisions: A Quantum MechanicalStudy
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  • Time-independent quantum mechanical (TIQM) approach (helicity basis truncated at k = 2) has been usedfor computing differential and integral cross sections for the exchange reaction H- + D2 (v = 0, j = 0−4)→ HD + D- and D- + H2 (v = 0, j = 0−3) → HD + H- in three dimensions on an accurate ab initiopotential energy surface. It is shown that the j-weighted differential reaction cross section values are in goodagreement with the experimental results reported by Zimmer and Linder at four different relative translationalenergies (Etrans = 0.55, 0.93, 1.16 and 1.48 eV) for (H-, D2) and at one relative translational energy (Etrans =0.6 eV) by Haufler et al. for both (H-, D2) and (D-, H2) collisions. The j-weighted integral reaction crosssection values are in good agreement with the crossed beam measurements by Zimmer and Linder in theEtrans range 0.5−1.5 eV and close to the guided ion beam results by Haufler et al. for (H-, D2) in the range0.8−1.2 eV. Time-dependent quantum mechanical (TDQM) results obtained using centrifugal suddenapproximation are reported in the form of integral reaction cross section values as a function of Etrans in therange 0.3−3.0 eV for both reactions in three dimensions on the same potential energy surface. The TDQMreaction cross section values decline more sharply than the TIQM results with increase in the initial rotationalquantum number (j) for the D2 molecules in their ground vibrational state (v = 0) for (H-, D2) collisions. Thecomputed j-weighted reaction cross section values are in good agreement with the experimental results reportedby Zimmer and Linder for (H-, D2) collisions and guided ion beam results by Haufler et al. for both (H-, D2)and (D-, H2) collisions for energies below the threshold for electron detachment channel.
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