State-to-state rotational excitation of CO by H2 near 1000 cm−1 collision energy

Antonova, Stiliana; Tsakotellis, Antonis P.; Lin, Ao; McBane, George C.

doi:10.1063/1.480547

Cited by 14 publications

(21 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…already found that the two treatments lead to essentially the same agreement with the results for rotational excitations of CO measured in a crossed-beam experiment at collision energies near 1000 cm −1 in ref. 12, and our findings are the same. In the case of vibrational deexcitation, one has to use a surface with at least the C-O distance dependence, so only the effects of including or not the H-H separation can be investigated.…”

Section: Discussionsupporting

confidence: 86%

On the importance of full-dimensionality in low-energy molecular scattering calculations

Fauré

Jankowski

Stoecklin

et al. 2016

Sci Rep

View full text Add to dashboard Cite

Scattering of H2 on CO is of great importance in astrophysics and also is a benchmark system for comparing theory to experiment. We present here a new 6-dimensional potential energy surface for the ground electronic state of H2-CO with an estimated uncertainty of about 0.6 cm−1 in the global minimum region, several times smaller than achieved earlier. This potential has been used in nearly exact 6-dimensional quantum scattering calculations to compute state-to-state cross-sections measured in low-energy crossed-beam experiments. Excellent agreement between theory and experiment has been achieved in all cases. We also show that the fully 6-dimensional approach is not needed with the current accuracy of experimental data since an equally good agreement with experiment was obtained using only a 4-dimensional treatment, which validates the rigid-rotor approach widely used in scattering calculations. This finding, which disagrees with some literature statements, is important since for larger systems full-dimensional scattering calculations are currently not possible.

show abstract

Section: Discussionsupporting

confidence: 86%

On the importance of full-dimensionality in low-energy molecular scattering calculations

Fauré

Jankowski

Stoecklin

et al. 2016

Sci Rep

View full text Add to dashboard Cite

show abstract

“…The implementation of the modified JS-potential into the MOLSCAT code was done by McBane [10]. The quantum-scattering calculations were performed using the CC method and the hybrid modified logderivative Airy integrator [11] …”

Section: Quantum Scattering Calculationsmentioning

confidence: 99%

Rate coefficients for rotationally inelastic collisions of CO with H₂

Mengel¹,

Lucia²,

Herbst³

2001

Can. J. Phys.

View full text Add to dashboard Cite

We have performed quantum-scattering calculations to determine inelastic rate coefficients of the astrophysically important collision system CO-H 2 . We have used a modified version of the most recent potential-energy surface by Jankowski and Szalewicz (J. Chem. Phys. 108, 3554 (1998)), which has been proven to be superior to a previous potential surface by comparison with experimental pressure broadening data. In contrast to previous studies we find that inelastic rates with J = 2 for CO are smaller than those with J = 1.Résumé : Nous avons calculé en théorie quantique des collisions les coefficients de taux inélastique dans les collisions CO-H 2 importantes en astrophysique. Nous avons utilisé une version modifiée de la plus récente surface d'énergie potentielle disponible publiée par Jankowski et Szalewicz (J. Chem. Phys. 108, 3554 (1998)) qui a été démontrée supérieure aux surfaces antérieures en comparant avec les données sur l'élargissement des pics sous l'effet de la pression. Contrastant avec des études précédentes, nos résultats indiquent que les taux inélastiques pour J = 2 sont plus faibles que ceux pour J = 1.[Traduit par la Rédaction]

show abstract

“…State-to-state cross sections for rotational excitation of CO(v 1 = 0, j 1 = 0, 1) by collisions with H 2 . Theoretical results of full-dimensional calculations on V6D and 4D rigidrotor calculations on V12 are compared with normalized experimental results[40] for collision energies of (a) 795 cm −1 , (b) 860 cm −1 , and (c) 991 cm −1 . The calculations were performed for H 2 (v 2 = 0, j 2 = 0), but the experimental H 2 rotational distribution was undetermined.…”

mentioning

confidence: 99%

“…The calculations were performed for H 2 (v 2 = 0, j 2 = 0), but the experimental H 2 rotational distribution was undetermined. The error bars correspond to twice the estimated standard deviation in the weighted means of the measurements[40].…”

mentioning

confidence: 99%

Quantum dynamics of CO–H2 in full dimensionality

et al. 2015

View full text Add to dashboard Cite

Accurate rate coefficients for molecular vibrational transitions due to collisions with H 2 , critical for interpreting infrared astronomical observations, are lacking for most molecules. Quantum calculations are the primary source of such data, but reliable values that consider all internal degrees of freedom of the collision complex have only been reported for H 2 -H 2 due to the difficulty of the computations. Here we present essentially exact, full-dimensional dynamics computations for rovibrational quenching of CO due to H 2 impact. Using a high-level six-dimensional potential surface, time-independent scattering calculations, within a full angular momentum coupling formulation, were performed for the de-excitation of vibrationally excited CO. Agreement with experimentally determined results confirms the accuracy of the potential and scattering computations, representing the largest of such calculations performed to date. This investigation advances computational quantum dynamical studies representing initial steps towards obtaining CO-H 2 rovibrational quenching data needed for astrophysical modelling.

show abstract

State-to-state rotational excitation of CO by H2 near 1000 cm−1 collision energy

Cited by 14 publications

References 42 publications

On the importance of full-dimensionality in low-energy molecular scattering calculations

On the importance of full-dimensionality in low-energy molecular scattering calculations

Rate coefficients for rotationally inelastic collisions of CO with H₂

Quantum dynamics of CO–H2 in full dimensionality

Contact Info

Product

Resources

About

State-to-state rotational excitation of CO by H2 near 1000 cm−1 collision energy

Cited by 14 publications

References 42 publications

On the importance of full-dimensionality in low-energy molecular scattering calculations

On the importance of full-dimensionality in low-energy molecular scattering calculations

Rate coefficients for rotationally inelastic collisions of CO with H2

Quantum dynamics of CO–H2 in full dimensionality

Contact Info

Product

Resources

About

Rate coefficients for rotationally inelastic collisions of CO with H₂