Article Dans Une Revue The Journal of Chemical Physics Année : 2024

Low temperature dynamics of H + HeH+→ H2+ + He reaction: On the importance of long-range interaction

Résumé

While the growing realization of the importance of long-range interactions is being demonstrated in cold and ultracold bimolecular collision experiments, their influence on one of the most critical ion-neutral reactions has been overlooked. Here, we address the non-Langevin abrupt decrease observed earlier in the low-energy integral cross-sections and rate coefficients of the astrochemically important H + HeH+-> H-2(+) + He reaction. We attribute this to the presence of artificial barriers on existing potential energy surfaces (PESs). By incorporating precise long-range interaction terms, we introduce a new refined barrierless PES for the electronic ground state of HeH(2)(+ )reactive system, aligning closely with high-level ab initio electronic energies. Our findings, supported by various classical, quantum, and statistical methods, underscore the significance of long-range terms in accurately modeling reactive PESs. The low-temperature rate coefficient on this new PES shows a substantial enhancement as compared to the previous results and aligns with the Langevin behavior. This enhancement could noticeably affect the prediction of HeH+ abundance in early Universe condition.
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hal-04785474 , version 1 (20-01-2025)

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Jayakrushna Sahoo, Duncan Bossion, Tomás González-Lezana, Dahbia Talbi, Yohann Scribano. Low temperature dynamics of H + HeH+→ H2+ + He reaction: On the importance of long-range interaction. The Journal of Chemical Physics, 2024, 161 (14), pp.144312. ⟨10.1063/5.0233558⟩. ⟨hal-04785474⟩
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