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

Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Journal Article · Fri Dec 27 00:00:00 EST 2024 · Journal of Chemical Physics

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

^[1]; ^[1]; ^[2]; ^[1]; ^[1]

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.

View Journal Article

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

Alternate ID(s):: OSTI ID: 2570784

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

References (60)

Theory for continuum resonance Raman scattering in diatomics using irreducible spherical tensors Baierl, P.; Kiefer, W. Journal of Raman Spectroscopy, Vol. 10, Issue 1 https://doi.org/10.1002/jrs.1250100139	journal	January 1981
Continuum resonance Raman effect in halogen gases Baierl, P.; Kiefer, W. Journal of Raman Spectroscopy, Vol. 11, Issue 5 https://doi.org/10.1002/jrs.1250110519	journal	October 1981
Theoretical investigations of discrete resonance Raman scattering in H₂ via intermediate B, C states Banerjee, Sima; Bhattacharyya, S. S.; Saha, Samir Journal of Raman Spectroscopy, Vol. 22, Issue 11 https://doi.org/10.1002/jrs.1250221112	journal	November 1991
Non‐adiabatic effects on resonance‐enhanced Raman scattering in H₂ Banerjee, Sima; Bhattacharyya, S. S.; Saha, Samir Journal of Raman Spectroscopy, Vol. 24, Issue 5 https://doi.org/10.1002/jrs.1250240508	journal	May 1993
Accurate depolarization ratio measurements for all diatomic hydrogen isotopologues: Depolarization ratios for all diatomic hydrogen isotopologues James, T. M.; Schlösser, M.; Fischer, S. Journal of Raman Spectroscopy, Vol. 44, Issue 6 https://doi.org/10.1002/jrs.4283	journal	April 2013
Toward standardization of Raman spectroscopy: Accurate wavenumber and intensity calibration using rotational Raman spectra of H₂, HD, D₂, and vibration–rotation spectrum of O₂ Raj, Ankit; Kato, Chihiro; Witek, Henryk A. Journal of Raman Spectroscopy, Vol. 51, Issue 10 https://doi.org/10.1002/jrs.5955	journal	August 2020
Adiabatic Energies of Excited 1Σu States of the Hydrogen Molecule Staszewska, G.; Wolniewicz, L. Journal of Molecular Spectroscopy, Vol. 212, Issue 2 https://doi.org/10.1006/jmsp.2002.8546	journal	April 2002
Die Rotationsstruktur der Ramanbanden mehratomiger Molek�le Placzek, G.; Teller, E. Zeitschrift f�r Physik, Vol. 81, Issue 3-4 https://doi.org/10.1007/bf01338366	journal	March 1933
�ber eine verallgemeinerte Streuungsformel Waller, Ivar Zeitschrift f�r Physik, Vol. 51, Issue 3-4 https://doi.org/10.1007/bf01343197	journal	March 1928
Zur Quantentheorie der Dispersion Smekal, Adolf Die Naturwissenschaften, Vol. 11, Issue 43 https://doi.org/10.1007/bf01576902	journal	October 1923
Über die Streuung von Strahlung durch Atome Kramers, H. A.; Heisenberg, W. Zeitschrift für Physik, Vol. 31, Issue 1 https://doi.org/10.1007/bf02980624	journal	February 1925
Nonadiabatic eigenvalues and adiabatic matrix elements for all isotopes of diatomic hydrogen Schwartz, Carey; Le Roy, Robert J. Journal of Molecular Spectroscopy, Vol. 121, Issue 2 https://doi.org/10.1016/0022-2852(87)90059-2	journal	February 1987
Partition functions and dissociation equilibrium constants for H2+ and He2+ Stancil, P. C. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 51, Issue 4 https://doi.org/10.1016/0022-4073(94)90119-8	journal	April 1994
Tropospheric lifetimes of potential CFC replacements: Rate coefficients for reaction with the hydroxyl radical Cooper, David L.; Cunningham, Terry P.; Allan, Neil L. Atmospheric Environment. Part A. General Topics, Vol. 26, Issue 7 https://doi.org/10.1016/0960-1686(92)90393-y	journal	May 1992
Franck–Condon factors, transition probabilities, and radiative lifetimes for hydrogen molecules and their isotopomeres Fantz, U.; Wünderlich, D. Atomic Data and Nuclear Data Tables, Vol. 92, Issue 6 https://doi.org/10.1016/j.adt.2006.05.001	journal	November 2006
Photoionization, Rayleigh, and Raman scattering cross sections for the alkali atoms Singor, Adam; Fursa, Dmitry V.; Bray, Igor Atomic Data and Nuclear Data Tables, Vol. 143 https://doi.org/10.1016/j.adt.2021.101474	journal	January 2022
Recent applications of Raman spectroscopy to the study of complex hydrides for hydrogen storage Reed, Daniel; Book, David Current Opinion in Solid State and Materials Science, Vol. 15, Issue 2 https://doi.org/10.1016/j.cossms.2010.12.001	journal	April 2011
Practical in-situ determination of ortho-para hydrogen ratios via fiber-optic based Raman spectroscopy Sutherland, Liese-Marie; Knudson, James N.; Mocko, Michal Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 810 https://doi.org/10.1016/j.nima.2015.12.009	journal	February 2016
Carbonaceous materials for hydrogen storage investigated by 2D Raman correlation spectroscopy Wesełucha-Birczyńska, Aleksandra; Babeł, Krzysztof; Jurewicz, Krzysztof Vibrational Spectroscopy, Vol. 60 https://doi.org/10.1016/j.vibspec.2012.01.008	journal	May 2012
transition moments for the hydrogen molecule Wolniewicz, L.; Staszewska, G. Journal of Molecular Spectroscopy, Vol. 217, Issue 2 https://doi.org/10.1016/s0022-2852(02)00047-4	journal	February 2003
Excited states and the transition moments of the hydrogen molecule Wolniewicz, L.; Staszewska, G. Journal of Molecular Spectroscopy, Vol. 220, Issue 1 https://doi.org/10.1016/s0022-2852(03)00121-8	journal	July 2003
Rayleigh and Raman cross sections for the hydrogen molecule Ford, A. Lewis; Browne, J. C. Atomic Data and Nuclear Data Tables, Vol. 5, Issue 3 https://doi.org/10.1016/s0092-640x(73)80011-7	journal	January 1973
Power of Infrared and Raman Spectroscopies to Characterize Metal-Organic Frameworks and Investigate Their Interaction with Guest Molecules Hadjiivanov, Konstantin I.; Panayotov, Dimitar A.; Mihaylov, Mihail Y. Chemical Reviews, Vol. 121, Issue 3 https://doi.org/10.1021/acs.chemrev.0c00487	journal	December 2020
Significant Contributions of the Albrecht’s A Term to Nonresonant Raman Scattering Processes Gong, Zu-Yong; Tian, Guangjun; Duan, Sai Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00761	journal	October 2015
Raman spectroscopy: time-dependent pictures Williams, Stewart O.; Imre, Dan G. The Journal of Physical Chemistry, Vol. 92, Issue 12 https://doi.org/10.1021/j100323a012	journal	June 1988
A New Type of Secondary Radiation Raman, C. V.; Krishnan, K. S. Nature, Vol. 121, Issue 3048 https://doi.org/10.1038/121501c0	journal	March 1928
Risk of the hydrogen economy for atmospheric methane Bertagni, Matteo B.; Pacala, Stephen W.; Paulot, Fabien Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-35419-7	journal	December 2022
Raman studies of hydrogen adsorbed on nanostructured porous materials Panella, Barbara; Hirscher, Michael Physical Chemistry Chemical Physics, Vol. 10, Issue 20 https://doi.org/10.1039/b719678d	journal	January 2008
Dipole Properties of Molecular Hydrogen Victor, G. A.; Dalgarno, A. The Journal of Chemical Physics, Vol. 50, Issue 6 https://doi.org/10.1063/1.1671412	journal	March 1969
Resonance Raman scattering of light from a diatomic molecule Rousseau, D. L.; Williams, P. F. The Journal of Chemical Physics, Vol. 64, Issue 9 https://doi.org/10.1063/1.432720	journal	May 1976
Vibrational excitation in H2 and D2 electric discharges Shirley, J. A.; Hall, R. J. The Journal of Chemical Physics, Vol. 67, Issue 6 https://doi.org/10.1063/1.435213	journal	September 1977
Nonadiabatic energies of the ground state of the hydrogen molecule Wolniewicz, L. The Journal of Chemical Physics, Vol. 103, Issue 5 https://doi.org/10.1063/1.469753	journal	August 1995
Polarizability tensor invariants of H2, HD, and D2 Raj, Ankit; Hamaguchi, Hiro-o; Witek, Henryk A. The Journal of Chemical Physics, Vol. 148, Issue 10 https://doi.org/10.1063/1.5011433	journal	March 2018
The Opacity at High Temperatures due to Compton Scattering. Sampson, Douglas H. The Astrophysical Journal, Vol. 129 https://doi.org/10.1086/146671	journal	January 1959
Absolute Raman Scattering Cross-Section of Molecular Hydrogen Carlson, R. W.; Fenner, W. R. The Astrophysical Journal, Vol. 178 https://doi.org/10.1086/151815	journal	December 1972
Raman scattering in the Jovian atmosphere Cochran, W. D.; Trafton, L.; Macy, W. The Astrophysical Journal, Vol. 247 https://doi.org/10.1086/159084	journal	July 1981
Continuous absorption by He2(+) and H2(+) in cool white dwarfs Stancil, P. C. The Astrophysical Journal, Vol. 430 https://doi.org/10.1086/174411	journal	July 1994
Rosseland and Planck mean opacities of a zero-metallicity gas Lenzuni, Paolo; Chernoff, David F.; Salpeter, Edwin E. The Astrophysical Journal Supplement Series, Vol. 76 https://doi.org/10.1086/191580	journal	June 1991
Recombination of H ₂ by Raman Association in the Early Universe Dalgarno, Alex; van der Loo, Mark P. J. The Astrophysical Journal, Vol. 646, Issue 2 https://doi.org/10.1086/506963	journal	July 2006
Gaseous mean Opacities for Giant Planet and Ultracool Dwarf Atmospheres over a Range of Metallicities and Temperatures Freedman, Richard S.; Lustig-Yaeger, Jacob; Fortney, Jonathan J. The Astrophysical Journal Supplement Series, Vol. 214, Issue 2 https://doi.org/10.1088/0067-0049/214/2/25	journal	October 2014
Optical properties of molecular hydrogen Victor, G. A.; Browne, J. C.; Dalgarno, A. Proceedings of the Physical Society, Vol. 92, Issue 1 https://doi.org/10.1088/0370-1328/92/1/307	journal	September 1967
A comprehensive study of the radiative properties of NO—a first step toward a complete air opacity Zammit, Mark C.; Leiding, Jeffery A.; Colgan, James Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 55, Issue 18 https://doi.org/10.1088/1361-6455/ac8213	journal	August 2022
Raman and Rayleigh Scattering of Lyman by Molecular Hydrogen Dalgarno, A.; Williams, D. A.; Bates, D. R. Monthly Notices of the Royal Astronomical Society, Vol. 124, Issue 4 https://doi.org/10.1093/mnras/124.4.313	journal	April 1962
The Quantum Theory of the Emission and Absorption of Radiation Dirac, P. A. M. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 114, Issue 767 https://doi.org/10.1098/rspa.1927.0039	journal	March 1927
Convergent close-coupling calculations of electrons scattering on electronically excited molecular hydrogen Scarlett, Liam H.; Savage, Jeremy S.; Fursa, Dmitry V. Physical Review A, Vol. 103, Issue 3 https://doi.org/10.1103/physreva.103.032802	journal	March 2021
Convergent close-coupling calculations of electron-hydrogen scattering Bray, Igor; Stelbovics, Andris T. Physical Review A, Vol. 46, Issue 11 https://doi.org/10.1103/physreva.46.6995	journal	December 1992
Direct-Resolvent-Operator Computations on the Hydrogen-Molecule Dynamic Polarizability, Rayleigh, and Raman Scattering Ford, A. Lewis; Browne, J. C. Physical Review A, Vol. 7, Issue 2 https://doi.org/10.1103/physreva.7.418	journal	February 1973
Polarizability tensor and Kramers-Heisenberg induction Wijers, C. M. J. Physical Review A, Vol. 70, Issue 6 https://doi.org/10.1103/physreva.70.063807	journal	December 2004
Raman satellites in optical scattering from a laser-ablated Mg plume Delserieys, A.; Khattak, F. Y.; Sahoo, S. Physical Review A, Vol. 78, Issue 5 https://doi.org/10.1103/physreva.78.055404	journal	November 2008
Efficient calculation of Rayleigh and Raman scattering McNamara, K.; Fursa, D. V.; Bray, I. Physical Review A, Vol. 98, Issue 4 https://doi.org/10.1103/physreva.98.043435	journal	October 2018
Raman scattering in the presence of photoexcited nonequilibrium carriers in semiconductors: Theoretical considerations Jha, Sudhanshu S.; Kash, J. A.; Tsang, J. C. Physical Review B, Vol. 34, Issue 8 https://doi.org/10.1103/physrevb.34.5498	journal	October 1986
Adsorption of H 2 on carbon-based materials: A Raman spectroscopy study Centrone, Andrea; Brambilla, Luigi; Zerbi, Giuseppe Physical Review B, Vol. 71, Issue 24 https://doi.org/10.1103/physrevb.71.245406	journal	June 2005
Systematic Study of L -Shell Opacity at Stellar Interior Temperatures Nagayama, T.; Bailey, J. E.; Loisel, G. P. Physical Review Letters, Vol. 122, Issue 23 https://doi.org/10.1103/physrevlett.122.235001	journal	June 2019
Raman lidar for hydrogen gas concentration monitoring and future radioactive waste management Liméry, Anasthase; Cézard, Nicolas; Fleury, Didier Optics Express, Vol. 25, Issue 24 https://doi.org/10.1364/oe.25.030636	journal	November 2017
Rayleigh and Raman Scattering from Alkali Atoms Singor, Adam; Fursa, Dmitry; McNamara, Keegan Atoms, Vol. 8, Issue 3 https://doi.org/10.3390/atoms8030057	journal	September 2020
A Fully Relativistic Approach to Photon Scattering and Photoionization of Alkali Atoms Singor, Adam; Fursa, Dmitry; Bray, Igor Atoms, Vol. 9, Issue 3 https://doi.org/10.3390/atoms9030042	journal	July 2021
A new Generation of los Alamos Opacity Tables Colgan, J.; Kilcrease, D. P.; Magee, N. H. The Astrophysical Journal, Vol. 817, Issue 2 https://doi.org/10.3847/0004-637x/817/2/116	journal	January 2016
Raman Scattering by Molecular Hydrogen and Nitrogen in Exoplanetary Atmospheres Oklopčić, Antonija; Hirata, Christopher M.; Heng, Kevin The Astrophysical Journal, Vol. 832, Issue 1 https://doi.org/10.3847/0004-637x/832/1/30	journal	November 2016
State-resolved Photodissociation and Radiative Association Data for the Molecular Hydrogen Ion Zammit, Mark C.; Savage, Jeremy S.; Colgan, James The Astrophysical Journal, Vol. 851, Issue 1 https://doi.org/10.3847/1538-4357/aa9712	journal	December 2017
Photoionization from the Ground and Excited Vibrational States of H 2 + and Its Deuterated Isotopologues Singor, Adam; Scarlett, Liam H.; Zammit, Mark C. The Astrophysical Journal Supplement Series, Vol. 269, Issue 1 https://doi.org/10.3847/1538-4365/acf840	journal	November 2023

Similar Records

Photoionization from the Ground and Excited Vibrational States of H$^+_2$ and Its Deuterated Isotopologues

Journal Article · Tue Oct 31 20:00:00 EDT 2023 · The Astrophysical Journal. Supplement Series · OSTI ID:2570751

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS

Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Citation Formats

References (60)

Similar Records

Related Subjects