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Title: Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms

Abstract

We present quantum-mechanical scattering calculations for ro-vibrational relaxation of carbon monoxide (CO) in collision with hydrogen atoms. Collisional cross sections of CO ro-vibrational transitions from v = 1, j = 0 − 30 to v′ = 0, j′ are calculated using the close coupling method for collision energies between 0.1 and 15 000 cm{sup −1} based on the three-dimensional potential energy surface of Song et al. [J. Phys. Chem. A 117, 7571 (2013)]. Cross sections of transitions from v = 1, j ≥ 3 to v′ = 0, j′ are reported for the first time at this level of theory. Also calculations by the more approximate coupled states and infinite order sudden (IOS) methods are performed in order to test the applicability of these methods to H–CO ro-vibrational inelastic scattering. Vibrational de-excitation rate coefficients of CO (v = 1) are presented for the temperature range from 100 K to 3000 K and are compared with the available experimental and theoretical data. All of these results and additional rate coefficients reported in a forthcoming paper are important for including the effects of H–CO collisions in astrophysical models.

Authors:
; ; ;  [1];  [2]
  1. Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands)
  2. Department of Chemistry, University of Nevada, Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154-4003 (United States)
Publication Date:
OSTI Identifier:
22415868
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 142; Journal Issue: 20; Other Information: (c) 2015 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; APPROXIMATIONS; ASTROPHYSICS; ATOM-MOLECULE COLLISIONS; ATOMS; CARBON MONOXIDE; COMPARATIVE EVALUATIONS; COUPLING; CROSS SECTIONS; DE-EXCITATION; HYDROGEN; INELASTIC SCATTERING; POTENTIAL ENERGY; QUANTUM MECHANICS; RELAXATION; SURFACES; THREE-DIMENSIONAL CALCULATIONS

Citation Formats

Song, Lei, Avoird, Ad van der, Karman, Tijs, Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl, and Balakrishnan, N. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms. United States: N. p., 2015. Web. doi:10.1063/1.4921520.
Song, Lei, Avoird, Ad van der, Karman, Tijs, Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl, & Balakrishnan, N. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms. United States. doi:10.1063/1.4921520.
Song, Lei, Avoird, Ad van der, Karman, Tijs, Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl, and Balakrishnan, N. Thu . "Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms". United States. doi:10.1063/1.4921520.
@article{osti_22415868,
title = {Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms},
author = {Song, Lei and Avoird, Ad van der and Karman, Tijs and Groenenboom, Gerrit C., E-mail: gerritg@theochem.ru.nl and Balakrishnan, N.},
abstractNote = {We present quantum-mechanical scattering calculations for ro-vibrational relaxation of carbon monoxide (CO) in collision with hydrogen atoms. Collisional cross sections of CO ro-vibrational transitions from v = 1, j = 0 − 30 to v′ = 0, j′ are calculated using the close coupling method for collision energies between 0.1 and 15 000 cm{sup −1} based on the three-dimensional potential energy surface of Song et al. [J. Phys. Chem. A 117, 7571 (2013)]. Cross sections of transitions from v = 1, j ≥ 3 to v′ = 0, j′ are reported for the first time at this level of theory. Also calculations by the more approximate coupled states and infinite order sudden (IOS) methods are performed in order to test the applicability of these methods to H–CO ro-vibrational inelastic scattering. Vibrational de-excitation rate coefficients of CO (v = 1) are presented for the temperature range from 100 K to 3000 K and are compared with the available experimental and theoretical data. All of these results and additional rate coefficients reported in a forthcoming paper are important for including the effects of H–CO collisions in astrophysical models.},
doi = {10.1063/1.4921520},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 20,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}