Prediction of the existence of the N2H- molecular anion.
Identifieur interne : 000186 ( PubMed/Corpus ); précédent : 000185; suivant : 000187Prediction of the existence of the N2H- molecular anion.
Auteurs : François Lique ; Philippe Halvick ; Thierry Stoecklin ; Majdi HochlafSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2012.
Abstract
We predict the existence of the N(2)H(-) anion from first principle calculations. We present the three-dimensional potential energy surface and the bound states of the N(2)H(-)/D(-) van der Waals anion. The electronic calculations were performed using state-of-the-art ab initio methods and the nuclear motions were solved using a quantum close-coupling scattering theory. A T-shaped equilibrium structure was found, with a well depth of 349.1 cm(-1), where 18 bound states have been located for N(2)H(-) and 25 for N(2)D(-) for total angular momentum J = 0. We also present the absorption spectra of the N(2)H(-) complex. This anion could be formed after low energy collisions between N(2) and H(-) through radiative association. The importance of this prediction in astrophysics and the possible use of N(2)H(-) as a tracer of N(2) and H(-) in the interstellar medium is discussed.
DOI: 10.1063/1.4730036
PubMed: 22755569
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We present the three-dimensional potential energy surface and the bound states of the N(2)H(-)/D(-) van der Waals anion. The electronic calculations were performed using state-of-the-art ab initio methods and the nuclear motions were solved using a quantum close-coupling scattering theory. A T-shaped equilibrium structure was found, with a well depth of 349.1 cm(-1), where 18 bound states have been located for N(2)H(-) and 25 for N(2)D(-) for total angular momentum J = 0. We also present the absorption spectra of the N(2)H(-) complex. This anion could be formed after low energy collisions between N(2) and H(-) through radiative association. The importance of this prediction in astrophysics and the possible use of N(2)H(-) as a tracer of N(2) and H(-) in the interstellar medium is discussed.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">22755569</PMID><DateCreated><Year>2012</Year><Month>7</Month><Day>4</Day></DateCreated><DateCompleted><Year>2012</Year><Month>10</Month><Day>01</Day></DateCompleted><DateRevised><Year>2012</Year><Month>7</Month><Day>4</Day></DateRevised><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>136</Volume><Issue>24</Issue><PubDate><Year>2012</Year><Month>Jun</Month><Day>28</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Prediction of the existence of the N2H- molecular anion.</ArticleTitle><Pagination><MedlinePgn>244302</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.4730036</ELocationID><Abstract><AbstractText>We predict the existence of the N(2)H(-) anion from first principle calculations. We present the three-dimensional potential energy surface and the bound states of the N(2)H(-)/D(-) van der Waals anion. The electronic calculations were performed using state-of-the-art ab initio methods and the nuclear motions were solved using a quantum close-coupling scattering theory. A T-shaped equilibrium structure was found, with a well depth of 349.1 cm(-1), where 18 bound states have been located for N(2)H(-) and 25 for N(2)D(-) for total angular momentum J = 0. We also present the absorption spectra of the N(2)H(-) complex. This anion could be formed after low energy collisions between N(2) and H(-) through radiative association. The importance of this prediction in astrophysics and the possible use of N(2)H(-) as a tracer of N(2) and H(-) in the interstellar medium is discussed.</AbstractText></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>Halvick</LastName><ForeName>Philippe</ForeName><Initials>P</Initials></Author><Author ValidYN="Y"><LastName>Stoecklin</LastName><ForeName>Thierry</ForeName><Initials>T</Initials></Author><Author ValidYN="Y"><LastName>Hochlaf</LastName><ForeName>Majdi</ForeName><Initials>M</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>7</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2012</Year><Month>7</Month><Day>5</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2012</Year><Month>7</Month><Day>5</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">22755569</ArticleId><ArticleId IdType="doi">10.1063/1.4730036</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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