Rotational excitation of HCN by para- and ortho-H{sub 2}
Abstract
Rotational excitation of the hydrogen cyanide (HCN) molecule by collisions with para-H{sub 2}( j = 0, 2) and ortho-H{sub 2}( j = 1) is investigated at low temperatures using a quantum time independent approach. Both molecules are treated as rigid rotors. The scattering calculations are based on a highly correlated ab initio 4-dimensional (4D) potential energy surface recently published. Rotationally inelastic cross sections among the 13 first rotational levels of HCN were obtained using a pure quantum close coupling approach for total energies up to 1200 cm{sup −1}. The corresponding thermal rate coefficients were computed for temperatures ranging from 5 to 100 K. The HCN rate coefficients are strongly dependent on the rotational level of the H{sub 2} molecule. In particular, the rate coefficients for collisions with para-H{sub 2}( j = 0) are significantly lower than those for collisions with ortho-H{sub 2}( j = 1) and para-H{sub 2}( j = 2). Propensity rules in favor of even Δj transitions were found for HCN in collisions with para-H{sub 2}( j = 0) whereas propensity rules in favor of odd Δj transitions were found for HCN in collisions with H{sub 2}( j ⩾ 1). The new rate coefficients were compared with previously published HCN-para-H{sub 2}( j = 0) rate coefficients. Significantmore »
- Authors:
-
- LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre cedex (France)
- Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex (France)
- Publication Date:
- OSTI Identifier:
- 22420113
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COLLISIONS; COUPLING; CROSS SECTIONS; EXCITATION; HYDROGEN CYANIDES; INCLUSIONS; MOLECULES; POTENTIAL ENERGY; SCATTERING
Citation Formats
Vera, Mario Hernández, E-mail: marhvera@gmail.com, InSTEC, Quinta de Los Molinos, Plaza, La Habana 10600, Kalugina, Yulia, Tomsk State University, 36 Lenin av., Tomsk 634050, Denis-Alpizar, Otoniel, Departamento de Física, Universidad de Matanzas, Matanzas 40100, Stoecklin, Thierry, and Lique, François. Rotational excitation of HCN by para- and ortho-H{sub 2}. United States: N. p., 2014.
Web. doi:10.1063/1.4880499.
Vera, Mario Hernández, E-mail: marhvera@gmail.com, InSTEC, Quinta de Los Molinos, Plaza, La Habana 10600, Kalugina, Yulia, Tomsk State University, 36 Lenin av., Tomsk 634050, Denis-Alpizar, Otoniel, Departamento de Física, Universidad de Matanzas, Matanzas 40100, Stoecklin, Thierry, & Lique, François. Rotational excitation of HCN by para- and ortho-H{sub 2}. United States. https://doi.org/10.1063/1.4880499
Vera, Mario Hernández, E-mail: marhvera@gmail.com, InSTEC, Quinta de Los Molinos, Plaza, La Habana 10600, Kalugina, Yulia, Tomsk State University, 36 Lenin av., Tomsk 634050, Denis-Alpizar, Otoniel, Departamento de Física, Universidad de Matanzas, Matanzas 40100, Stoecklin, Thierry, and Lique, François. 2014.
"Rotational excitation of HCN by para- and ortho-H{sub 2}". United States. https://doi.org/10.1063/1.4880499.
@article{osti_22420113,
title = {Rotational excitation of HCN by para- and ortho-H{sub 2}},
author = {Vera, Mario Hernández, E-mail: marhvera@gmail.com and InSTEC, Quinta de Los Molinos, Plaza, La Habana 10600 and Kalugina, Yulia and Tomsk State University, 36 Lenin av., Tomsk 634050 and Denis-Alpizar, Otoniel and Departamento de Física, Universidad de Matanzas, Matanzas 40100 and Stoecklin, Thierry and Lique, François},
abstractNote = {Rotational excitation of the hydrogen cyanide (HCN) molecule by collisions with para-H{sub 2}( j = 0, 2) and ortho-H{sub 2}( j = 1) is investigated at low temperatures using a quantum time independent approach. Both molecules are treated as rigid rotors. The scattering calculations are based on a highly correlated ab initio 4-dimensional (4D) potential energy surface recently published. Rotationally inelastic cross sections among the 13 first rotational levels of HCN were obtained using a pure quantum close coupling approach for total energies up to 1200 cm{sup −1}. The corresponding thermal rate coefficients were computed for temperatures ranging from 5 to 100 K. The HCN rate coefficients are strongly dependent on the rotational level of the H{sub 2} molecule. In particular, the rate coefficients for collisions with para-H{sub 2}( j = 0) are significantly lower than those for collisions with ortho-H{sub 2}( j = 1) and para-H{sub 2}( j = 2). Propensity rules in favor of even Δj transitions were found for HCN in collisions with para-H{sub 2}( j = 0) whereas propensity rules in favor of odd Δj transitions were found for HCN in collisions with H{sub 2}( j ⩾ 1). The new rate coefficients were compared with previously published HCN-para-H{sub 2}( j = 0) rate coefficients. Significant differences were found due the inclusion of the H{sub 2} rotational structure in the scattering calculations. These new rate coefficients will be crucial to improve the estimation of the HCN abundance in the interstellar medium.},
doi = {10.1063/1.4880499},
url = {https://www.osti.gov/biblio/22420113},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 22,
volume = 140,
place = {United States},
year = {Sat Jun 14 00:00:00 EDT 2014},
month = {Sat Jun 14 00:00:00 EDT 2014}
}