Interaction second virial coefficients from a recent H2–CO potential energy surface

Gottfried, Jennifer L.; McBane, George C.

doi:10.1063/1.480989

Cited by 7 publications

(5 citation statements)

References 12 publications

(13 reference statements)

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“…Here, we can observe that the JS05 surface agree very well with the CCSD(T)-R12 results while the JS98 surface overestimates the depth of the CO−H 2 potential well by about 10−20 %, as anticipated by Gottfried & McBane (2001). However, the JS05 surface lies slightly below the CCSD(T)-R12 one.…”

Section: Potential Energy Surfacesupporting

confidence: 80%

“…The JS98 surface has been checked against experiment by a couple of authors. Gottfried & McBane (2001), in particular, computed second virial coefficients below 300 K and showed that the attractive well of the PES was slightly too deep. A modification which consists of multiplying the PES by a factor of 0.93 was therefore suggested by these authors.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Improved low-temperature rate constants for rotational excitation of CO by H$_\mathsf{2}$

Wernli¹,

Valiron²,

Fauré³

et al. 2006

A&A

102

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Cross sections for the rotational (de)excitation of CO by ground state para-and ortho-H 2 are obtained using quantum scattering calculations for collision energies between 1 and 520 cm −1 . A new CO−H 2 potential energy surface is employed and its quality is assessed by comparison with explicitly correlated CCSD(T)-R12 calculations. Rate constants for rotational levels of CO up to 5 and temperatures in the range 5−70 K are deduced. The new potential is found to have a strong influence on the resonance structure of the cross sections at very low collision energies. As a result, the present rates at 10 K differ by up to 50% with those obtained by Flower (2001) on a previous, less accurate, potential energy surface.

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Section: Potential Energy Surfacesupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Improved low-temperature rate constants for rotational excitation of CO by H$_\mathsf{2}$

Wernli¹,

Valiron²,

Fauré³

et al. 2006

A&A

102

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“…Antonova et al (2000) adopted V 98 in their calculations of state-to-state cross sections for CO rotational excitation at collision energies between 795 and 991 cm −1 which were found to be in good agreement with their measurements. The V 98 PES was also utilized in second virial coefficient calculations for mixtures of hydrogen and CO (Gottfried & McBane 2000). A comparison with experimental data suggested that the van der Waals well of the V 98 PES is too deep by 4%-9%, though it represents an improvement over earlier surfaces.…”

Section: The Potential Energy Surfacementioning

confidence: 99%

ROTATIONAL QUENCHING OF CO DUE TO H₂COLLISIONS

Yang

Stancil

Balakrishnan

et al. 2010

ApJ

357

305

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Rate coefficients for state-to-state rotational transitions in CO induced by both para-and ortho-H 2 collisions are presented. The results were obtained using the close-coupling method and the coupled-states approximation, with the CO-H 2 interaction potential of Jankowski & Szalewicz (2005). Rate coefficients are presented for temperatures between 1 and 3000 K, and for CO(v = 0, j) quenching from j = 1 − 40 to all lower j ′ levels. Comparisons with previous calculations using an earlier potential show some discrepancies, especially at low temperatures and for rotational transitions involving large |∆j|. The differences in the well depths of the van der Waals interactions and the anisotropy of the two potential surfaces lead to different resonance structures in the energy dependence of the cross sections which influence the low temperature rate coefficients. Applications to far infrared observations of astrophysical environments are briefly discussed.

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“…We had originally planned to use this potential to calculate the inelastic cross sections of astrophysical interest as well. However, a study of second virial coefficients calculated from this potential [9] has shown that the attractive well of this ab initio potential-energy surface is too deep. A modification was, therefore, suggested by these authors; that is, multiplication by a factor of 0.93 for the purpose of virial coefficient calculation.…”

Section: Quantum Scattering Calculationsmentioning

confidence: 99%

Rate coefficients for rotationally inelastic collisions of CO with H₂

Mengel¹,

Lucia²,

Herbst³

2001

Can. J. Phys.

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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]

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Interaction second virial coefficients from a recent H2–CO potential energy surface

Cited by 7 publications

References 12 publications

Improved low-temperature rate constants for rotational excitation of CO by H$_\mathsf{2}$

Improved low-temperature rate constants for rotational excitation of CO by H$_\mathsf{2}$

ROTATIONAL QUENCHING OF CO DUE TO H₂COLLISIONS

Rate coefficients for rotationally inelastic collisions of CO with H₂

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Interaction second virial coefficients from a recent H2–CO potential energy surface

Cited by 7 publications

References 12 publications

Improved low-temperature rate constants for rotational excitation of CO by H$_\mathsf{2}$

Improved low-temperature rate constants for rotational excitation of CO by H$_\mathsf{2}$

ROTATIONAL QUENCHING OF CO DUE TO H2COLLISIONS

Rate coefficients for rotationally inelastic collisions of CO with H2

Contact Info

Product

Resources

About

ROTATIONAL QUENCHING OF CO DUE TO H₂COLLISIONS

Rate coefficients for rotationally inelastic collisions of CO with H₂