Communication: the rotational excitation of D2 by H: on the importance of the reactive channels.
Identifieur interne : 000192 ( PubMed/Checkpoint ); précédent : 000191; suivant : 000193Communication: the rotational excitation of D2 by H: on the importance of the reactive channels.
Auteurs : François Lique [France] ; 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 excitation and dissociation of D(2) by H, two astrophysically relevant processes. Our calculations are based on the recent H(3) global potential energy surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. Results of exact three-dimensional calculations, i.e., including the reactive channels, are compared to pure inelastic two-dimensional calculations based on the rigid rotor approximation. A reasonable agreement is found between the two sets of inelastic cross sections over the whole energy range 10-9000 cm(-1). At the highest collisional energies, where the reactive channels are significant, the rigid rotor approach slightly overestimates the cross sections, as expected. At moderate collisional energies, however, the opposite behaviour is observed. The rigid rotor approach is found to be reliable at temperatures below ~500 K, with a significant but moderate contribution from reactive channels.
DOI: 10.1063/1.3678310
PubMed: 22280736
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
pubmed:22280736Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Communication: the rotational excitation of D2 by H: on the importance of the reactive channels.</title><author><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name><affiliation wicri:level="3"><nlm:affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France. francois.lique@univ-lehavre.fr</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre</wicri:regionArea><placeName><region type="region" nuts="2">Région Normandie</region><region type="old region" nuts="2">Haute-Normandie</region><settlement type="city">Le Havre</settlement></placeName></affiliation></author><author><name sortKey="Faure, Alexandre" sort="Faure, Alexandre" uniqKey="Faure A" first="Alexandre" last="Faure">Alexandre Faure</name></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2012">2012</date><idno type="RBID">pubmed:22280736</idno><idno type="pmid">22280736</idno><idno type="doi">10.1063/1.3678310</idno><idno type="wicri:Area/PubMed/Corpus">000200</idno><idno type="wicri:Area/PubMed/Curation">000200</idno><idno type="wicri:Area/PubMed/Checkpoint">000200</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Communication: the rotational excitation of D2 by H: on the importance of the reactive channels.</title><author><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name><affiliation wicri:level="3"><nlm:affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France. francois.lique@univ-lehavre.fr</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre</wicri:regionArea><placeName><region type="region" nuts="2">Région Normandie</region><region type="old region" nuts="2">Haute-Normandie</region><settlement type="city">Le Havre</settlement></placeName></affiliation></author><author><name sortKey="Faure, Alexandre" sort="Faure, Alexandre" uniqKey="Faure A" first="Alexandre" last="Faure">Alexandre Faure</name></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2012" type="published">2012</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We report fully-quantum time-independent calculations of cross sections and rate coefficients for the collisional excitation and dissociation of D(2) by H, two astrophysically relevant processes. Our calculations are based on the recent H(3) global potential energy surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. Results of exact three-dimensional calculations, i.e., including the reactive channels, are compared to pure inelastic two-dimensional calculations based on the rigid rotor approximation. A reasonable agreement is found between the two sets of inelastic cross sections over the whole energy range 10-9000 cm(-1). At the highest collisional energies, where the reactive channels are significant, the rigid rotor approach slightly overestimates the cross sections, as expected. At moderate collisional energies, however, the opposite behaviour is observed. The rigid rotor approach is found to be reliable at temperatures below ~500 K, with a significant but moderate contribution from reactive channels.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">22280736</PMID><DateCreated><Year>2012</Year><Month>1</Month><Day>27</Day></DateCreated><DateCompleted><Year>2012</Year><Month>04</Month><Day>25</Day></DateCompleted><DateRevised><Year>2012</Year><Month>1</Month><Day>27</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>136</Volume><Issue>3</Issue><PubDate><Year>2012</Year><Month>Jan</Month><Day>21</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Communication: the rotational excitation of D2 by H: on the importance of the reactive channels.</ArticleTitle><Pagination><MedlinePgn>031101</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.3678310</ELocationID><Abstract><AbstractText>We report fully-quantum time-independent calculations of cross sections and rate coefficients for the collisional excitation and dissociation of D(2) by H, two astrophysically relevant processes. Our calculations are based on the recent H(3) global potential energy surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. Results of exact three-dimensional calculations, i.e., including the reactive channels, are compared to pure inelastic two-dimensional calculations based on the rigid rotor approximation. A reasonable agreement is found between the two sets of inelastic cross sections over the whole energy range 10-9000 cm(-1). At the highest collisional energies, where the reactive channels are significant, the rigid rotor approach slightly overestimates the cross sections, as expected. At moderate collisional energies, however, the opposite behaviour is observed. The rigid rotor approach is found to be reliable at temperatures below ~500 K, with a significant but moderate contribution from reactive channels.</AbstractText><CopyrightInformation>© 2012 American Institute of Physics</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Lique</LastName><ForeName>François</ForeName><Initials>F</Initials><AffiliationInfo><Affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058, Le Havre, France. francois.lique@univ-lehavre.fr</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Faure</LastName><ForeName>Alexandre</ForeName><Initials>A</Initials></Author></AuthorList><Language>ENG</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Chem Phys</MedlineTA><NlmUniqueID>0375360</NlmUniqueID><ISSNLinking>0021-9606</ISSNLinking></MedlineJournalInfo></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2012</Year><Month>1</Month><Day>28</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2012</Year><Month>1</Month><Day>28</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2012</Year><Month>1</Month><Day>28</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">22280736</ArticleId><ArticleId IdType="doi">10.1063/1.3678310</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>France</li></country><region><li>Haute-Normandie</li><li>Région Normandie</li></region><settlement><li>Le Havre</li></settlement></list><tree><noCountry><name sortKey="Faure, Alexandre" sort="Faure, Alexandre" uniqKey="Faure A" first="Alexandre" last="Faure">Alexandre Faure</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)
EXPLOR_STEP=$WICRI_ROOT/Wicri/France/explor/LeHavreV1/Data/PubMed/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000192 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd -nk 000192 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/France
|area= LeHavreV1
|flux= PubMed
|étape= Checkpoint
|type= RBID
|clé= pubmed:22280736
|texte= Communication: the rotational excitation of D2 by H: on the importance of the reactive channels.
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/RBID.i -Sk "pubmed:22280736" \
| HfdSelect -Kh $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd \
| NlmPubMed2Wicri -a LeHavreV1
| This area was generated with Dilib version V0.6.25. |  |