Dynamics of AlOH inelastic scattering by oH2(J2 = 1) and pH2(J2 = 2) molecular hydrogen forms

[Display omitted] •Pointing construction details of 4D-PES for AlOH-H2 system and its features.•Determination of cross-sections for AlOH-oH2(J2 = 1) and AlOH-pH2(J2 = 2) systems.•Deduction of two sets of rate coefficients for kinetic temperature up to 50 K. We report new rate coefficients associated...

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Veröffentlicht in:Chemical physics letters 2020-12, Vol.760, p.138017, Article 138017
Hauptverfasser: Naouai, Manel, Jrad, Abdelhak, Najar, Faouzi, Hammami, Kamel
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Sprache:eng
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Zusammenfassung:[Display omitted] •Pointing construction details of 4D-PES for AlOH-H2 system and its features.•Determination of cross-sections for AlOH-oH2(J2 = 1) and AlOH-pH2(J2 = 2) systems.•Deduction of two sets of rate coefficients for kinetic temperature up to 50 K. We report new rate coefficients associated to AlOH by collision with molecular hydrogen forms, oH2(J2 = 1) and pH2(J2 = 2). This work is based on full potential energy surface (4D-PES) for the interacting complex AlOH-H2, which was previously generated. AlOH-oH2(J2 = 1) and AlOH-pH2(J2 = 2) are treated separately using Coupled States (CS) approach. Generation of cross-sections for total energy until 500 cm−1 for both systems allow us to derive the appropriate rates coefficients for kinetic temperature ranging 5–50 K. The derived rates are found to be in discrepancy with previous data. Our findings are essential for AlOH rotational spectra modeling.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2020.138017