Collisional data for the excitation of NH by H2 are key to accurately derive the NH abundance in astrophysical media. We present a new four-dimensional potential energy surface (PES) for the NH–H2 van der Waals complex. The ab initio calculations of the PES were carried out using the explicitly correlated partially spin-restricted coupled cluster method with single, double, and perturbative triple excitations [RCCSD(T)-F12a] with the augmented correlation-consistent polarized valence triple zeta basis set. The PES was represented by an angular expansion in terms of coupled spherical harmonics. The global minimum corresponds to the linear structure with a well depth De = 149.10 cm−1. The calculated dissociation energy D0 is found to be 30.55 and 22.11 cm−1 for ortho-H2 and para-H2 complexes, respectively. These results are in agreement with the experimental values. Then, we perform quantum close-coupling calculations of the fine structure resolved excitation cross sections of NH induced by collisions with ortho-H2 and para-H2 for collisional energies up to 500 cm−1. We find strong differences between collisions induced by ortho-H2 and para-H2. Propensity rules are discussed. The cross sections are larger for fine structure conserving transitions than for fine structure changing ones, as predicted by theory. These new results should help in interpreting NH interstellar spectra and better constrain the abundance of NH in interstellar molecular clouds.
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7 October 2021
Research Article|
October 01 2021
Collisional excitation of NH by H2: Potential energy surface and scattering calculations Available to Purchase
Paul Pirlot Jankowiak
;
Paul Pirlot Jankowiak
1
University Rennes, CNRS, IPR (Institut de Physique de Rennes)—UMR 6251
, F-35000 Rennes, France
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Yulia N. Kalugina;
Yulia N. Kalugina
a)
2
Institute of Spectroscopy, Russian Academy of Sciences
, Fizicheskaya St. 5, 108840 Troitsk, Moscow, Russia
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Ragav Ramachandran
;
Ragav Ramachandran
3
LOMC-UMR 6294, CNRS-Université du Havre
, 25 Rue Philippe Lebon, BP 1123, Le Havre, France
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Guillaume Raffy;
Guillaume Raffy
1
University Rennes, CNRS, IPR (Institut de Physique de Rennes)—UMR 6251
, F-35000 Rennes, France
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Paul J. Dagdigian
;
Paul J. Dagdigian
4
Department of Chemistry, The Johns Hopkins University
, Baltimore, Maryland 21218-2685, USA
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François Lique
François Lique
b)
1
University Rennes, CNRS, IPR (Institut de Physique de Rennes)—UMR 6251
, F-35000 Rennes, France
3
LOMC-UMR 6294, CNRS-Université du Havre
, 25 Rue Philippe Lebon, BP 1123, Le Havre, France
b)Author to whom correspondence should be addressed: [email protected]
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Paul Pirlot Jankowiak
1
Yulia N. Kalugina
2,a)
Ragav Ramachandran
3
Guillaume Raffy
1
Paul J. Dagdigian
4
François Lique
1,3,b)
1
University Rennes, CNRS, IPR (Institut de Physique de Rennes)—UMR 6251
, F-35000 Rennes, France
2
Institute of Spectroscopy, Russian Academy of Sciences
, Fizicheskaya St. 5, 108840 Troitsk, Moscow, Russia
3
LOMC-UMR 6294, CNRS-Université du Havre
, 25 Rue Philippe Lebon, BP 1123, Le Havre, France
4
Department of Chemistry, The Johns Hopkins University
, Baltimore, Maryland 21218-2685, USA
a)
Also at: Département de Chimie, Université de Sherbrooke, Sherbrooke J1K 2R1, Canada.
b)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 155, 134303 (2021)
Article history
Received:
August 09 2021
Accepted:
September 07 2021
Citation
Paul Pirlot Jankowiak, Yulia N. Kalugina, Ragav Ramachandran, Guillaume Raffy, Paul J. Dagdigian, François Lique; Collisional excitation of NH by H2: Potential energy surface and scattering calculations. J. Chem. Phys. 7 October 2021; 155 (13): 134303. https://doi.org/10.1063/5.0066161
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