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Inelastic scattering dynamics of ortho and para hydronium ions, o-H3O+ and p-H3O+, with He at low temperature.
Phys Chem Chem Phys. 2019 Jun 05; 21(22):11705-11713.PC

Abstract

The hydronium ion, H3O+, presents a crucial key to understanding the chemistry of the interstellar clouds where it has been frequently observed. The present paper is devoted to studying the inelastic scattering of both forms of the hydronium ion, o-H3O+ and p-H3O+, by helium atoms. The interaction potential between H3O+ and He was mapped in Jacobi coordinates leading to a new three dimensional potential energy surface (3D-PES) at the CCSD(T)/aug-cc-pVQZ+BF (CCSD(T)/AVQZ+BF) level of theory. Close coupling treatment was used to obtain rotational cross-sections for both o-H3O+ and p-H3O+ involving 9 rotational states in each case. The cross-sections were computed from energy thresholds up to 500 cm-1 for o-H3O+ and up to 300 cm-1 for p-H3O+, in order to generate rotational rate coefficients for the kinetic temperature range 5-50 K for both forms. The use of the present rates are viewed to be a good tool to estimate hydronium abundance.

Authors+Show Affiliations

Laboratoire de Spectroscopie Atomique Moléculaire et Applications, Département de Physique, Faculté des Sciences de Tunis, Campus Universitaire Farhat Hached, 2092 Tunis ElManar, Tunisia. elhaninihouda@gmail.com.No affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article

Language

eng

PubMed ID

31134992

Citation

El Hanini, Houda, et al. "Inelastic Scattering Dynamics of Ortho and Para Hydronium Ions, o-H3O+ and p-H3O+, With He at Low Temperature." Physical Chemistry Chemical Physics : PCCP, vol. 21, no. 22, 2019, pp. 11705-11713.
El Hanini H, Najar F, Naouai M, et al. Inelastic scattering dynamics of ortho and para hydronium ions, o-H3O+ and p-H3O+, with He at low temperature. Phys Chem Chem Phys. 2019;21(22):11705-11713.
El Hanini, H., Najar, F., Naouai, M., & Jaidane, N. E. (2019). Inelastic scattering dynamics of ortho and para hydronium ions, o-H3O+ and p-H3O+, with He at low temperature. Physical Chemistry Chemical Physics : PCCP, 21(22), 11705-11713. https://doi.org/10.1039/c9cp01889a
El Hanini H, et al. Inelastic Scattering Dynamics of Ortho and Para Hydronium Ions, o-H3O+ and p-H3O+, With He at Low Temperature. Phys Chem Chem Phys. 2019 Jun 5;21(22):11705-11713. PubMed PMID: 31134992.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Inelastic scattering dynamics of ortho and para hydronium ions, o-H3O+ and p-H3O+, with He at low temperature. AU - El Hanini,Houda, AU - Najar,Faouzi, AU - Naouai,Manel, AU - Jaidane,Nejm-Eddine, PY - 2019/5/29/pubmed PY - 2019/5/29/medline PY - 2019/5/29/entrez SP - 11705 EP - 11713 JF - Physical chemistry chemical physics : PCCP JO - Phys Chem Chem Phys VL - 21 IS - 22 N2 - The hydronium ion, H3O+, presents a crucial key to understanding the chemistry of the interstellar clouds where it has been frequently observed. The present paper is devoted to studying the inelastic scattering of both forms of the hydronium ion, o-H3O+ and p-H3O+, by helium atoms. The interaction potential between H3O+ and He was mapped in Jacobi coordinates leading to a new three dimensional potential energy surface (3D-PES) at the CCSD(T)/aug-cc-pVQZ+BF (CCSD(T)/AVQZ+BF) level of theory. Close coupling treatment was used to obtain rotational cross-sections for both o-H3O+ and p-H3O+ involving 9 rotational states in each case. The cross-sections were computed from energy thresholds up to 500 cm-1 for o-H3O+ and up to 300 cm-1 for p-H3O+, in order to generate rotational rate coefficients for the kinetic temperature range 5-50 K for both forms. The use of the present rates are viewed to be a good tool to estimate hydronium abundance. SN - 1463-9084 UR - https://www.unboundmedicine.com/medline/citation/31134992/Inelastic_scattering_dynamics_of_ortho_and_para_hydronium_ions,_o-H3O+_and_p-H3O+,_with_He_at_low_temperature L2 - https://doi.org/10.1039/c9cp01889a DB - PRIME DP - Unbound Medicine ER -
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