Near-resonant rotational energy transfer in HCl-H2 inelastic collisions.
Identifieur interne : 000144 ( PubMed/Curation ); précédent : 000143; suivant : 000145Near-resonant rotational energy transfer in HCl-H2 inelastic collisions.
Auteurs : Mathieu Lanza [France] ; Yulia Kalugina [France] ; Laurent Wiesenfeld [France] ; François Lique [France]Source :
- The Journal of chemical physics [ 1089-7690 ] ; 2014.
Abstract
We present a new four-dimensional (4D) potential energy surface for the HCl-H2 van der Waals system. Both molecules were treated as rigid rotors. Potential energy surface was obtained from electronic structure calculations using a coupled cluster with single, double, and perturbative triple excitations method. The four atoms were described using the augmented correlation-consistent quadruple zeta basis set and bond functions were placed at mid-distance between the HCl and H2 centers of mass for a better description of the van der Waals interaction. The global minimum is characterized by the well depth of 213.38 cm(-1) corresponding to the T-shape structure with H2 molecule on the H side of the HCl molecule. The dissociation energies D0 are 34.7 cm(-1) and 42.3 cm(-1) for the complex with para- and ortho-H2, respectively. These theoretical results obtained using our new PES are in good agreement with experimental values [D. T. Anderson, M. Schuder, and D. J. Nesbitt, Chem. Phys. 239, 253 (1998)]. Close coupling calculations of the inelastic integral rotational cross sections of HCl in collisions with para-H2 and ortho-H2 were performed at low and intermediate collisional energies. Significant differences exist between para- and ortho-H2 results. The strongest collision-induced rotational HCl transitions are the transitions with Δj = 1 for collisions with both para-H2 and ortho-H2. Rotational relaxation of HCl in collision with para-H2 in the rotationally excited states j = 2 is dominated by near-resonant energy transfer.
DOI: 10.1063/1.4864359
PubMed: 24527924
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UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058 Le Havre</wicri:regionArea></affiliation></author><author><name sortKey="Kalugina, Yulia" sort="Kalugina, Yulia" uniqKey="Kalugina Y" first="Yulia" last="Kalugina">Yulia Kalugina</name><affiliation wicri:level="1"><nlm:affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058 Le Havre, France.</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></affiliation></author><author><name sortKey="Wiesenfeld, Laurent" sort="Wiesenfeld, Laurent" uniqKey="Wiesenfeld L" first="Laurent" last="Wiesenfeld">Laurent Wiesenfeld</name><affiliation wicri:level="1"><nlm:affiliation>UJF-Grenoble 1/CNRS, Institut de Planétologie et d'Astrophysique de Grenoble (IPAG) UMR 5274, Grenoble F-38041, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>UJF-Grenoble 1/CNRS, Institut de Planétologie et d'Astrophysique de Grenoble (IPAG) UMR 5274, Grenoble F-38041</wicri:regionArea></affiliation></author><author><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name><affiliation wicri:level="1"><nlm:affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058 Le Havre, France.</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></affiliation></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2014" type="published">2014</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We present a new four-dimensional (4D) potential energy surface for the HCl-H2 van der Waals system. Both molecules were treated as rigid rotors. Potential energy surface was obtained from electronic structure calculations using a coupled cluster with single, double, and perturbative triple excitations method. The four atoms were described using the augmented correlation-consistent quadruple zeta basis set and bond functions were placed at mid-distance between the HCl and H2 centers of mass for a better description of the van der Waals interaction. The global minimum is characterized by the well depth of 213.38 cm(-1) corresponding to the T-shape structure with H2 molecule on the H side of the HCl molecule. The dissociation energies D0 are 34.7 cm(-1) and 42.3 cm(-1) for the complex with para- and ortho-H2, respectively. These theoretical results obtained using our new PES are in good agreement with experimental values [D. T. Anderson, M. Schuder, and D. J. Nesbitt, Chem. Phys. 239, 253 (1998)]. Close coupling calculations of the inelastic integral rotational cross sections of HCl in collisions with para-H2 and ortho-H2 were performed at low and intermediate collisional energies. Significant differences exist between para- and ortho-H2 results. The strongest collision-induced rotational HCl transitions are the transitions with Δj = 1 for collisions with both para-H2 and ortho-H2. Rotational relaxation of HCl in collision with para-H2 in the rotationally excited states j = 2 is dominated by near-resonant energy transfer.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">24527924</PMID><DateCreated><Year>2014</Year><Month>2</Month><Day>17</Day></DateCreated><DateCompleted><Year>2014</Year><Month>10</Month><Day>03</Day></DateCompleted><DateRevised><Year>2014</Year><Month>2</Month><Day>17</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>140</Volume><Issue>6</Issue><PubDate><Year>2014</Year><Month>Feb</Month><Day>14</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Near-resonant rotational energy transfer in HCl-H2 inelastic collisions.</ArticleTitle><Pagination><MedlinePgn>064316</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.4864359</ELocationID><Abstract><AbstractText>We present a new four-dimensional (4D) potential energy surface for the HCl-H2 van der Waals system. Both molecules were treated as rigid rotors. Potential energy surface was obtained from electronic structure calculations using a coupled cluster with single, double, and perturbative triple excitations method. The four atoms were described using the augmented correlation-consistent quadruple zeta basis set and bond functions were placed at mid-distance between the HCl and H2 centers of mass for a better description of the van der Waals interaction. The global minimum is characterized by the well depth of 213.38 cm(-1) corresponding to the T-shape structure with H2 molecule on the H side of the HCl molecule. The dissociation energies D0 are 34.7 cm(-1) and 42.3 cm(-1) for the complex with para- and ortho-H2, respectively. These theoretical results obtained using our new PES are in good agreement with experimental values [D. T. Anderson, M. Schuder, and D. J. Nesbitt, Chem. Phys. 239, 253 (1998)]. Close coupling calculations of the inelastic integral rotational cross sections of HCl in collisions with para-H2 and ortho-H2 were performed at low and intermediate collisional energies. Significant differences exist between para- and ortho-H2 results. The strongest collision-induced rotational HCl transitions are the transitions with Δj = 1 for collisions with both para-H2 and ortho-H2. Rotational relaxation of HCl in collision with para-H2 in the rotationally excited states j = 2 is dominated by near-resonant energy transfer.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Lanza</LastName><ForeName>Mathieu</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058 Le Havre, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Kalugina</LastName><ForeName>Yulia</ForeName><Initials>Y</Initials><AffiliationInfo><Affiliation>LOMC - UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 540, 76058 Le Havre, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Wiesenfeld</LastName><ForeName>Laurent</ForeName><Initials>L</Initials><AffiliationInfo><Affiliation>UJF-Grenoble 1/CNRS, Institut de Planétologie et d'Astrophysique de Grenoble (IPAG) UMR 5274, Grenoble F-38041, France.</Affiliation></AffiliationInfo></Author><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.</Affiliation></AffiliationInfo></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>2014</Year><Month>2</Month><Day>18</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2014</Year><Month>2</Month><Day>18</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2014</Year><Month>2</Month><Day>18</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">24527924</ArticleId><ArticleId IdType="doi">10.1063/1.4864359</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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