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The Journal of Chemical Physics
Article . 2013 . Peer-reviewed
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Dynamics of the D+ + H2 → HD + H+ reaction at the low energy regime by means of a statistical quantum method

Authors: Gonzalez-Lezana, T.; Honvault, P.; Scribano, Yohann;

Dynamics of the D+ + H2 → HD + H+ reaction at the low energy regime by means of a statistical quantum method

Abstract

The D+ +H2(v = 0, j = 0, 1) → HD+H+ reaction has been investigated at the low energy regime by means of a statistical quantum mechanical (SQM) method. Reaction probabilities and integral cross sections (ICSs) between a collisional energy of 10−4 eV and 0.1 eV have been calculated and compared with previously reported results of a time independent quantum mechanical (TIQM) approach. The TIQM results exhibit a dense profile with numerous narrow resonances down to Ec ∼ 10−2 eV and for the case of H2(v = 0, j = 0) a prominent peak is found at ∼2.5 × 10−4 eV. The analysis at the state-to-state level reveals that this feature is originated in those processes which yield the formation of rotationally excited HD(v′ = 0, j′ > 0). The statistical predictions reproduce reasonably well the overall behaviour of the TIQM ICSs at the larger energy range (Ec ⩾ 10−3 eV). Thermal rate constants are in qualitative agreement for the whole range of temperatures investigated in this work, 10–100 K, although the SQM values remain above the TIQM results for both initial H2 rotational states, j = 0 and 1. The enlargement of the asymptotic region for the statistical approach is crucial for a proper description at low energies. In particular, we find that the SQM method leads to rate coefficients in terms of the energy in perfect agreement with previously reported measurements if the maximum distance at which the calculation is performed increases noticeably with respect to the value employed to reproduce the TIQM results.

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France
Keywords

[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], 530, [PHYS.QPHY] Physics [physics]/Quantum Physics [quant-ph]

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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