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Article . 2025
License: CC BY NC ND
Data sources: GREDOS
The Journal of Chemical Physics
Article . 2025 . Peer-reviewed
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GREDOS
Article . 2025
License: CC BY NC ND
Data sources: GREDOS
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Stereodynamics of cold HD and D2 collisions with He

Authors: Bikramaditya Mandal; Konrad Patkowski; Pablo G. Jambrina; F. Javier Aoiz; Naduvalath Balakrishnan;

Stereodynamics of cold HD and D2 collisions with He

Abstract

We present a comprehensive quantum mechanical study of stereodynamic control of HD + He and D2 + He collisions that have been probed experimentally by Perreault et al. [J. Phys. Chem. Lett. 13, 10912 (2022)] using Stark-induced adiabatic Raman passage (SARP) techniques. Our calculations utilize a highly accurate full-dimensional H2 + He interaction potential with diagonal Born–Oppenheimer correction appropriate for HD and D2 isotopomers. The results show that rotational quenching of HD from j = 2 → j′ = 0 in v = 2, j = 2 → j′ = 1 in v = 2 and v = 4, and j = 4 → j′ = 3 in v = 4 is dominated by an l = 1 shape resonance located between 0.1 and 1.0 cm−1. For collision energies less than 0.1 cm−1, isotropic scattering prevails. An l = 1 resonance centered around 0.02 cm−1 is also found to dominate the j = 2 → j′ = 0 and j = 4 → j′ = 2 transitions in v = 4 for He–D2 collisions consistent with our prior studies of Δj = −2 transition in He + D2(v = 2, j = 2) collisions. Our analysis does not support the hypothesis of Perreault et al. [J. Phys. Chem. Lett. 13, 10912 (2022)] that a strong l = 2 resonance controls the angular distribution for Δj = −2 transition for both systems. Despite improvements in the development of the potential energy surface, a good agreement with SARP experiments for v = 2 is achieved only when contributions from collision energies less than 1.0 cm−1 were excluded in the computation of velocity averaged differential rate coefficients for both systems. This could be due to some uncertainties in the velocity spread in the experiment that employs co-propagation of the collision partners and possibly, the neglect of transverse velocities in the simulation of the experiment.

Country
Spain
Keywords

Stereodynamics, Reaction dynamics, Quantum chemistry

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selected citations
These citations are derived from selected sources.
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).
BIP!Citations provided by BIP!
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!
6
Top 10%
Average
Top 10%
Green