Ortho-para-H2 conversion by hydrogen exchange: comparison of theory and experiment.
Identifieur interne : 000556 ( France/Analysis ); précédent : 000555; suivant : 000557Ortho-para-H2 conversion by hydrogen exchange: comparison of theory and experiment.
Auteurs : François Lique [France] ; Pascal Honvault ; Alexandre FaureSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2012.
Abstract
We report fully-quantum time-independent calculations of cross sections and rate coefficients for the collisional (de)excitation of H(2) by H. Our calculations are based on the H(3) 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 H(2) 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-H(2) conversion by hydrogen exchange in astrophysics is discussed.
DOI: 10.1063/1.4758791
PubMed: 23083161
Affiliations:
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Our calculations are based on the H(3) 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 H(2) 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-H(2) conversion by hydrogen exchange in astrophysics is discussed.</div></front></TEI><affiliations><list><country><li>France</li></country><region><li>Haute-Normandie</li><li>Région Normandie</li></region><settlement><li>Le Havre</li></settlement><orgName><li>Université du Havre</li></orgName></list><tree><noCountry><name sortKey="Faure, Alexandre" sort="Faure, Alexandre" uniqKey="Faure A" first="Alexandre" last="Faure">Alexandre Faure</name><name sortKey="Honvault, Pascal" sort="Honvault, Pascal" uniqKey="Honvault P" first="Pascal" last="Honvault">Pascal Honvault</name></noCountry><country name="France"><region name="Région Normandie"><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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