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Title: 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 » 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.« less

Authors:
 [1];  [2];  [1];  [3];  [4];  [2];  [4];  [1]
  1. LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre cedex (France)
  2. (Cuba)
  3. (Russian Federation)
  4. Université de Bordeaux, ISM, CNRS UMR 5255, 33405 Talence Cedex (France)
Publication Date:
OSTI Identifier:
22420113
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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, E-mail: francois.lique@univ-lehavre.fr. 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, E-mail: francois.lique@univ-lehavre.fr. Rotational excitation of HCN by para- and ortho-H{sub 2}. United States. 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, and Lique, François, E-mail: francois.lique@univ-lehavre.fr. Sat . "Rotational excitation of HCN by para- and ortho-H{sub 2}". United States. doi: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, E-mail: francois.lique@univ-lehavre.fr},
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},
journal = {Journal of Chemical Physics},
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}
}