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Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen.

水素分子のロービブレーション分解レイリー・ラマン散乱断面積の高精度計算

other not specified not assessed

Abstract

This computational study determined Rayleigh and Raman scattering cross sections, tensor components, depolarization ratios, and reversal coefficients for all rovibrational transitions within the X1Σg+ ground electronic state of molecular hydrogen. A calculation framework applicable both below the ionization threshold and within resonance regions was developed, explicitly incorporating all bound and dissociative vibrational levels of bound intermediate electronic states while approximately treating the ionization continuum. Representative cross sections for incident photon energies up to 15 eV were benchmarked against prior literature values. Convergence behavior with increasing numbers of intermediate electronic states was examined, and the validity of the Placzek-Teller approximation was assessed. Local thermal equilibrium cross sections for both scattering types were also derived. A dataset of 9582 cross sections is publicly accessible via Zenodo under a Creative Commons Attribution license.

Mechanism

Scattering cross sections were derived by explicitly summing over all bound and dissociative vibrational levels of intermediate electronic states and approximately including the ionization continuum, enabling accurate treatment across resonance regions.

Bibliographic

Authors
Singor AJC, Scarlett LH, Zammit MC, Bray I, Fursa DV
Journal
J Chem Phys
Year
2024 (2024-12-28)
PMID
39727281
DOI
10.1063/5.0235703

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Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:

Cite as: H2 Papers — PMID 39727281. https://h2-papers.org/en/papers/39727281
Source: PubMed PMID 39727281