H2 ortho para rate Lique+ 2012 (trac #241)

[cloudy-bot]

reported by: @CloudyLex

rates fairly close to Sun Dalgarno 1994 (which we now use) but extend over greater range, to higher temperature. Paper is not on ADS right now

THE JOURNAL OF CHEMICAL PHYSICS 137, 154303 (2012)

Ortho–para-H2 conversion by hydrogen exchange: Comparison
of theory and experiment

François Lique,1,a) Pascal Honvault,2 and Alexandre Faure3
1LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France
2Laboratoire ICB, UMR 6303, CNRS-Université de Bourgogne, 21078 Dijon cedex, France and
UFR Sciences et Techniques, Université de Franche-Comté, 25030 Besançon Cedex, France
3UJF-Grenoble 1/CNRS, Institut de Planétologie et d’Astrophysique de Grenoble (IPAG) UMR 5274,
Grenoble F-38041, France
(Received 27 July 2012; accepted 28 September 2012; published online 16 October 2012)

We report fully-quantum time-independent calculations of cross sections and rate coefficients for the
collisional (de)excitation of H2 by H. Our calculations are based on the H3 global potential energy
surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. The reactive hydrogen exchange channels
are taken into account. We show that the ortho-para and para-ortho conversion of H2 are significant
processes at temperatures above ?300 K and for the last process we provide the first comparison
with available experimental rate coefficients between 300 and 444 K. The good agreement between
theory and experiment is a new illustration of our detailed understanding of the simplest chemical
reaction. The importance of the ortho–para-H2 conversion by hydrogen exchange in astrophysics is
discussed. © 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4758791]

Migrated from https://www.nublado.org/ticket/241

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    "changetime": "2019-02-04T13:07:06Z",
    "_ts": "1549285626580696",
    "description": "rates fairly close to Sun Dalgarno 1994 (which we now use) but extend over greater range, to higher temperature.  Paper is not on ADS right now\n\n{{{\nTHE JOURNAL OF CHEMICAL PHYSICS 137, 154303 (2012)\n\nOrtho\u2013para-H2 conversion by hydrogen exchange: Comparison\nof theory and experiment\n\nFran\u00e7ois Lique,1,a) Pascal Honvault,2 and Alexandre Faure3\n1LOMC - UMR 6294, CNRS-Universit\u00e9 du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France\n2Laboratoire ICB, UMR 6303, CNRS-Universit\u00e9 de Bourgogne, 21078 Dijon cedex, France and\nUFR Sciences et Techniques, Universit\u00e9 de Franche-Comt\u00e9, 25030 Besan\u00e7on Cedex, France\n3UJF-Grenoble 1/CNRS, Institut de Plan\u00e9tologie et d\u2019Astrophysique de Grenoble (IPAG) UMR 5274,\nGrenoble F-38041, France\n(Received 27 July 2012; accepted 28 September 2012; published online 16 October 2012)\n\nWe report fully-quantum time-independent calculations of cross sections and rate coefficients for the\ncollisional (de)excitation of H2 by H. Our calculations are based on the H3 global potential energy\nsurface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. The reactive hydrogen exchange channels\nare taken into account. We show that the ortho-para and para-ortho conversion of H2 are significant\nprocesses at temperatures above ?300 K and for the last process we provide the first comparison\nwith available experimental rate coefficients between 300 and 444 K. The good agreement between\ntheory and experiment is a new illustration of our detailed understanding of the simplest chemical\nreaction. The importance of the ortho\u2013para-H2 conversion by hydrogen exchange in astrophysics is\ndiscussed. \u00a9 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4758791]\n}}}",
    "reporter": "gary",
    "cc": "",
    "resolution": "",
    "time": "2012-11-05T13:02:48Z",
    "component": "atomic/molecular data base",
    "summary": "H2 ortho para rate Lique+ 2012",
    "priority": "good to do",
    "keywords": "",
    "version": "trunk",
    "milestone": "no milestone",
    "owner": "nobody",
    "type": "enhancement"
}

[cloudy-bot]

@CloudyLex commented:

Lique 2015 now available as opion

[cloudy-bot]

@peter-van-hoof-noaccount changed milestone from "" to "no milestone"