Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Singor, Adam J. C.; Scarlett, Liam H.; Zammit, Mark C.; Bray, Igor; Fursa, Dmitry V.

doi:10.1063/5.0235703

Title: Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Journal Article · 26 December 2024 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0235703 · OSTI ID:2483927

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Curtin Univ., Perth, WA (Australia)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Accurate Rayleigh and Raman scattering cross sections, tensor components, depolarization ratios, and reversal coefficients for all rovibrational transitions within the X¹Σ$$^+_g$$ ground electronic state of H₂ have been calculated. Raman spectra have been generated using these data. A method for calculating Raman scattering cross sections is formulated that is valid below the ionization threshold and in the region containing resonances, which explicitly accounts for all bound and dissociative vibrational levels of the bound intermediate electronic states and approximately accounts for the ionization continuum. A representative set of cross sections is presented for incident photon energies below 15 eV and compared with existing results in the literature where possible. Convergence of our results with an increasing number of bound intermediate electronic states is demonstrated. The accuracy of the Placzek–Teller approximation is discussed. The effect of accounting for the intermediate ionization continuum is investigated. Local thermal equilibrium cross sections are calculated for Rayleigh and Raman scattering. This work represents the most accurate and complete treatment of Raman scattering for molecular hydrogen to date. A total of 9582 Rayleigh and Raman scattering cross sections have been generated and are openly available on Zenodo under an open-source Creative Commons Attribution license at https://zenodo.org/doi/10.5281/zenodo.13441471.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2483927

Report Number(s):: LA-UR--24-29283; 10.1063/5.0235703; 1089-7690

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 24 Vol. 161; ISSN 1089-7690; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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