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(-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.affiliation: Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
authors.forename: Lei
authors.initials: L
authors.lastname: Song
authors.affiliation: Department of Chemistry, University of Nevada, Las Vegas, 4505 Maryland Parkway, Las Vegas, Nevada 89154-4003, USA.
authors.forename: N
authors.initials: N
authors.lastname: Balakrishnan
authors.affiliation: Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
authors.forename: Ad
authors.initials: A
authors.lastname: van der Avoird
authors.affiliation: Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
authors.forename: Tijs
authors.initials: T
authors.lastname: Karman
authors.affiliation: Theoretical Chemistry, Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
authors.forename: Gerrit C
authors.initials: GC
authors.lastname: Groenenboom