Rotationally inelastic dynamics of LiH (X1Σ+, v = 0) in collisions with Ar: State-to-state inelastic rotational rate coefficients
Identifieur interne : 000318 ( Main/Exploration ); précédent : 000317; suivant : 000319Rotationally inelastic dynamics of LiH (X1Σ+, v = 0) in collisions with Ar: State-to-state inelastic rotational rate coefficients
Auteurs : Aliou Niane [Sénégal] ; Cheikh Amadou Bamba Dath [Sénégal] ; Ndèye Arame Boye Faye [Sénégal] ; Kamel Hammami [Tunisie] ; Nejm-Eddine Jaidane [Tunisie]Source :
- SpringerPlus [ 2193-1801 ] ; 2014.
Abstract
A theoretical study of rotational collision of LiH(X1Σ+,
Url:
DOI: 10.1186/2193-1801-3-188
PubMed: 24808997
PubMed Central: 4012032
Affiliations:
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Rotationally inelastic dynamics of LiH (X<sup>1</sup>Σ<sup>+</sup>, <italic>v</italic> = 0) in collisions with Ar: State-to-state inelastic rotational rate coefficients</title><author><name sortKey="Niane, Aliou" sort="Niane, Aliou" uniqKey="Niane A" first="Aliou" last="Niane">Aliou Niane</name><affiliation wicri:level="1"><nlm:aff id="Aff5">Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar, Senegal</nlm:aff><country xml:lang="fr">Sénégal</country><wicri:regionArea>Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar</wicri:regionArea><wicri:noRegion>Dakar</wicri:noRegion></affiliation></author><author><name sortKey="Dath, Cheikh Amadou Bamba" sort="Dath, Cheikh Amadou Bamba" uniqKey="Dath C" first="Cheikh Amadou Bamba" last="Dath">Cheikh Amadou Bamba Dath</name><affiliation wicri:level="1"><nlm:aff id="Aff5">Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar, Senegal</nlm:aff><country xml:lang="fr">Sénégal</country><wicri:regionArea>Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar</wicri:regionArea><wicri:noRegion>Dakar</wicri:noRegion></affiliation></author><author><name sortKey="Faye, Ndeye Arame Boye" sort="Faye, Ndeye Arame Boye" uniqKey="Faye N" first="Ndèye Arame Boye" last="Faye">Ndèye Arame Boye Faye</name><affiliation wicri:level="1"><nlm:aff id="Aff5">Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar, Senegal</nlm:aff><country xml:lang="fr">Sénégal</country><wicri:regionArea>Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar</wicri:regionArea><wicri:noRegion>Dakar</wicri:noRegion></affiliation></author><author><name sortKey="Hammami, Kamel" sort="Hammami, Kamel" uniqKey="Hammami K" first="Kamel" last="Hammami">Kamel Hammami</name><affiliation wicri:level="1"><nlm:aff id="Aff6">Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis, Tunisia</nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea>Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis</wicri:regionArea><wicri:noRegion>1060 Tunis</wicri:noRegion></affiliation></author><author><name sortKey="Jaidane, Nejm Eddine" sort="Jaidane, Nejm Eddine" uniqKey="Jaidane N" first="Nejm-Eddine" last="Jaidane">Nejm-Eddine Jaidane</name><affiliation wicri:level="1"><nlm:aff id="Aff6">Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis, Tunisia</nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea>Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis</wicri:regionArea><wicri:noRegion>1060 Tunis</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">24808997</idno><idno type="pmc">4012032</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4012032</idno><idno type="RBID">PMC:4012032</idno><idno type="doi">10.1186/2193-1801-3-188</idno><date when="2014">2014</date><idno type="wicri:Area/Pmc/Corpus">000044</idno><idno type="wicri:Area/Pmc/Curation">000042</idno><idno type="wicri:Area/Pmc/Checkpoint">000035</idno><idno type="wicri:Area/Ncbi/Merge">000406</idno><idno type="wicri:Area/Ncbi/Curation">000406</idno><idno type="wicri:Area/Ncbi/Checkpoint">000406</idno><idno type="wicri:Area/Main/Merge">000316</idno><idno type="wicri:Area/Main/Curation">000318</idno><idno type="wicri:Area/Main/Exploration">000318</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Rotationally inelastic dynamics of LiH (X<sup>1</sup>Σ<sup>+</sup>, <italic>v</italic> = 0) in collisions with Ar: State-to-state inelastic rotational rate coefficients</title><author><name sortKey="Niane, Aliou" sort="Niane, Aliou" uniqKey="Niane A" first="Aliou" last="Niane">Aliou Niane</name><affiliation wicri:level="1"><nlm:aff id="Aff5">Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar, Senegal</nlm:aff><country xml:lang="fr">Sénégal</country><wicri:regionArea>Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar</wicri:regionArea><wicri:noRegion>Dakar</wicri:noRegion></affiliation></author><author><name sortKey="Dath, Cheikh Amadou Bamba" sort="Dath, Cheikh Amadou Bamba" uniqKey="Dath C" first="Cheikh Amadou Bamba" last="Dath">Cheikh Amadou Bamba Dath</name><affiliation wicri:level="1"><nlm:aff id="Aff5">Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar, Senegal</nlm:aff><country xml:lang="fr">Sénégal</country><wicri:regionArea>Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar</wicri:regionArea><wicri:noRegion>Dakar</wicri:noRegion></affiliation></author><author><name sortKey="Faye, Ndeye Arame Boye" sort="Faye, Ndeye Arame Boye" uniqKey="Faye N" first="Ndèye Arame Boye" last="Faye">Ndèye Arame Boye Faye</name><affiliation wicri:level="1"><nlm:aff id="Aff5">Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar, Senegal</nlm:aff><country xml:lang="fr">Sénégal</country><wicri:regionArea>Laboratory of Atoms Lasers, Department of Physics, Faculty of Science and Techniques, University Cheikh Anta Diop of Dakar, Dakar</wicri:regionArea><wicri:noRegion>Dakar</wicri:noRegion></affiliation></author><author><name sortKey="Hammami, Kamel" sort="Hammami, Kamel" uniqKey="Hammami K" first="Kamel" last="Hammami">Kamel Hammami</name><affiliation wicri:level="1"><nlm:aff id="Aff6">Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis, Tunisia</nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea>Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis</wicri:regionArea><wicri:noRegion>1060 Tunis</wicri:noRegion></affiliation></author><author><name sortKey="Jaidane, Nejm Eddine" sort="Jaidane, Nejm Eddine" uniqKey="Jaidane N" first="Nejm-Eddine" last="Jaidane">Nejm-Eddine Jaidane</name><affiliation wicri:level="1"><nlm:aff id="Aff6">Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis, Tunisia</nlm:aff><country xml:lang="fr">Tunisie</country><wicri:regionArea>Laboratory for Atomic Molecular Spectroscopy and Applications, Department of Physics, Faculty of Science, University Tunis El Manar, Campus Universities, 1060 Tunis</wicri:regionArea><wicri:noRegion>1060 Tunis</wicri:noRegion></affiliation></author></analytic><series><title level="j">SpringerPlus</title><idno type="eISSN">2193-1801</idno><imprint><date when="2014">2014</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>A theoretical study of rotational collision of LiH(X<sup>1</sup>Σ<sup>+</sup>,<italic>v</italic> = 0, <italic>J</italic>) with Ar has been carried out. The <italic>ab initio</italic> potential energy surface (PES) describing the interaction between the Ar atom and the rotating LiH molecule has been calculated very accurately and already discussed in our previous work [Computational and Theoretical Chemistry 993 (2012) 20–25]. This PES is employed to evaluate the de-excitation cross sections. The <italic>ab initio</italic> PES for the LiH(X<sup>1</sup>Σ<sup>+</sup>)-Ar(<sup>1</sup>S) Van der waals system is calculated at the coupled-cluster [CCSD(T)] approximation for a LiH length fixed to an experimental value of 3.0139 bohrs. The basis set superposition error (BSSE) is corrected and the bond functions are placed at mid-distance between the center of mass of LiH and the Ar atom. The cross sections are then derived in the close coupling (CC) approach and rate coefficients are inferred by averaging these cross sections over a Maxwell-Boltzmann distribution of kinetic energies. The 11 first rotational levels of rate coefficients are evaluated for temperatures ranging from 10 to 300 K. We notice that the de-excitation rate coefficients appear large in the order 10<sup>−10</sup> cm<sup>−3</sup> s<sup>−1</sup> and show very low temperature dependence. The rate coefficients magnify significantly the propensity toward ∆<italic> J</italic> = −1 transitions. These results confirm the same propensity already noted for the cross sections.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Aguillon, F" uniqKey="Aguillon F">F Aguillon</name></author><author><name sortKey="Belyaev, Ak" uniqKey="Belyaev A">AK Belyaev</name></author><author><name sortKey="Sidis, V" uniqKey="Sidis V">V Sidis</name></author><author><name sortKey="Sizum, M" uniqKey="Sizum M">M Sizum</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Arthurs, Am" uniqKey="Arthurs A">AM Arthurs</name></author><author><name sortKey="Dalgarno, A" uniqKey="Dalgarno A">A Dalgarno</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Berriche, H" uniqKey="Berriche H">H Berriche</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Berriche, H" uniqKey="Berriche H">H Berriche</name></author><author><name sortKey="Tlili, C" uniqKey="Tlili C">C 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Dunning</name></author></analytic></biblStruct></listBibl></div1></back></TEI><affiliations><list><country><li>Sénégal</li><li>Tunisie</li></country></list><tree><country name="Sénégal"><noRegion><name sortKey="Niane, Aliou" sort="Niane, Aliou" uniqKey="Niane A" first="Aliou" last="Niane">Aliou Niane</name></noRegion><name sortKey="Dath, Cheikh Amadou Bamba" sort="Dath, Cheikh Amadou Bamba" uniqKey="Dath C" first="Cheikh Amadou Bamba" last="Dath">Cheikh Amadou Bamba Dath</name><name sortKey="Faye, Ndeye Arame Boye" sort="Faye, Ndeye Arame Boye" uniqKey="Faye N" first="Ndèye Arame Boye" last="Faye">Ndèye Arame Boye Faye</name></country><country name="Tunisie"><noRegion><name sortKey="Hammami, Kamel" sort="Hammami, Kamel" uniqKey="Hammami K" first="Kamel" last="Hammami">Kamel Hammami</name></noRegion><name sortKey="Jaidane, Nejm Eddine" sort="Jaidane, Nejm Eddine" uniqKey="Jaidane N" first="Nejm-Eddine" last="Jaidane">Nejm-Eddine Jaidane</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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