The first potential energy surfaces for the C6H(-)-H2 and C6H(-)-He collisional systems and their corresponding inelastic cross sections.
Identifieur interne : 000023 ( PubMed/Corpus ); précédent : 000022; suivant : 000024The first potential energy surfaces for the C6H(-)-H2 and C6H(-)-He collisional systems and their corresponding inelastic cross sections.
Auteurs : Kyle M. Walker ; Fabien Dumouchel ; François Lique ; Richard DawesSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2016.
Abstract
Molecular anions have recently been detected in the interstellar and circumstellar media. Accurate modeling of their abundance requires calculations of collisional data with the most abundant species that are usually He atoms and H2 molecules. In this paper, we focus on the collisional excitation of the first observed molecular anion, C6H(-), by He and H2. Theoretical calculations of collisional cross sections rely generally on ab initio interaction potential energy surfaces (PESs). Hence, we present here the first PESs for the C6H(-)-H2 and C6H(-)-He van der Waals systems. The ab initio energy data for the surfaces were computed at the explicitly correlated coupled cluster with single, double, and scaled perturbative triple excitations level of theory. The method of interpolating moving least squares was used to construct 4D and 2D analytical PESs from these data. Both surfaces are characterized by deep wells and large anisotropies. Analytical models of the PESs were used in scattering calculations to obtain cross sections for low-lying rotational transitions. As could have been anticipated, important differences exist between the He and H2 cross sections. Conversely, no significant differences exist between the collisions of C6H(-) with the two species of H2 (para- and ortho-H2). We expect that these new data will help in accurately determining the abundance of the C6H(-) anions in space.
DOI: 10.1063/1.4955200
PubMed: 27421412
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Walker</name><affiliation><nlm:affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Dumouchel, Fabien" sort="Dumouchel, Fabien" uniqKey="Dumouchel F" first="Fabien" last="Dumouchel">Fabien Dumouchel</name><affiliation><nlm:affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name><affiliation><nlm:affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Dawes, Richard" sort="Dawes, Richard" uniqKey="Dawes R" first="Richard" last="Dawes">Richard Dawes</name><affiliation><nlm:affiliation>Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA.</nlm:affiliation></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2016">2016</date><idno type="RBID">pubmed:27421412</idno><idno type="pmid">27421412</idno><idno type="doi">10.1063/1.4955200</idno><idno type="wicri:Area/PubMed/Corpus">000023</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">The first potential energy surfaces for the C6H(-)-H2 and C6H(-)-He collisional systems and their corresponding inelastic cross sections.</title><author><name sortKey="Walker, Kyle M" sort="Walker, Kyle M" uniqKey="Walker K" first="Kyle M" last="Walker">Kyle M. Walker</name><affiliation><nlm:affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Dumouchel, Fabien" sort="Dumouchel, Fabien" uniqKey="Dumouchel F" first="Fabien" last="Dumouchel">Fabien Dumouchel</name><affiliation><nlm:affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name><affiliation><nlm:affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, France.</nlm:affiliation></affiliation></author><author><name sortKey="Dawes, Richard" sort="Dawes, Richard" uniqKey="Dawes R" first="Richard" last="Dawes">Richard Dawes</name><affiliation><nlm:affiliation>Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA.</nlm:affiliation></affiliation></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2016" type="published">2016</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Molecular anions have recently been detected in the interstellar and circumstellar media. Accurate modeling of their abundance requires calculations of collisional data with the most abundant species that are usually He atoms and H2 molecules. In this paper, we focus on the collisional excitation of the first observed molecular anion, C6H(-), by He and H2. Theoretical calculations of collisional cross sections rely generally on ab initio interaction potential energy surfaces (PESs). Hence, we present here the first PESs for the C6H(-)-H2 and C6H(-)-He van der Waals systems. The ab initio energy data for the surfaces were computed at the explicitly correlated coupled cluster with single, double, and scaled perturbative triple excitations level of theory. The method of interpolating moving least squares was used to construct 4D and 2D analytical PESs from these data. Both surfaces are characterized by deep wells and large anisotropies. Analytical models of the PESs were used in scattering calculations to obtain cross sections for low-lying rotational transitions. As could have been anticipated, important differences exist between the He and H2 cross sections. Conversely, no significant differences exist between the collisions of C6H(-) with the two species of H2 (para- and ortho-H2). We expect that these new data will help in accurately determining the abundance of the C6H(-) anions in space.</div></front></TEI><pubmed><MedlineCitation Status="In-Data-Review" Owner="NLM"><PMID Version="1">27421412</PMID><DateCreated><Year>2016</Year><Month>7</Month><Day>16</Day></DateCreated><DateRevised><Year>2016</Year><Month>7</Month><Day>16</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>145</Volume><Issue>2</Issue><PubDate><Year>2016</Year><Month>Jul</Month><Day>14</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>The first potential energy surfaces for the C6H(-)-H2 and C6H(-)-He collisional systems and their corresponding inelastic cross sections.</ArticleTitle><Pagination><MedlinePgn>024314</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.4955200</ELocationID><Abstract><AbstractText>Molecular anions have recently been detected in the interstellar and circumstellar media. Accurate modeling of their abundance requires calculations of collisional data with the most abundant species that are usually He atoms and H2 molecules. In this paper, we focus on the collisional excitation of the first observed molecular anion, C6H(-), by He and H2. Theoretical calculations of collisional cross sections rely generally on ab initio interaction potential energy surfaces (PESs). Hence, we present here the first PESs for the C6H(-)-H2 and C6H(-)-He van der Waals systems. The ab initio energy data for the surfaces were computed at the explicitly correlated coupled cluster with single, double, and scaled perturbative triple excitations level of theory. The method of interpolating moving least squares was used to construct 4D and 2D analytical PESs from these data. Both surfaces are characterized by deep wells and large anisotropies. Analytical models of the PESs were used in scattering calculations to obtain cross sections for low-lying rotational transitions. As could have been anticipated, important differences exist between the He and H2 cross sections. Conversely, no significant differences exist between the collisions of C6H(-) with the two species of H2 (para- and ortho-H2). We expect that these new data will help in accurately determining the abundance of the C6H(-) anions in space.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Walker</LastName><ForeName>Kyle M</ForeName><Initials>KM</Initials><AffiliationInfo><Affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Dumouchel</LastName><ForeName>Fabien</ForeName><Initials>F</Initials><AffiliationInfo><Affiliation>LOMC-UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76 063 Le Havre Cedex, 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 1123, 76 063 Le Havre Cedex, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Dawes</LastName><ForeName>Richard</ForeName><Initials>R</Initials><AffiliationInfo><Affiliation>Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA.</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><CitationSubset>IM</CitationSubset></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2016</Year><Month>7</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2016</Year><Month>7</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>7</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">27421412</ArticleId><ArticleId IdType="doi">10.1063/1.4955200</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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