Metastable BrO2+ and NBr2+ molecules in the gas phase.
Identifieur interne : 001278 ( Main/Exploration ); précédent : 001277; suivant : 001279Metastable BrO2+ and NBr2+ molecules in the gas phase.
Auteurs : RBID : pubmed:21405161Abstract
The doubly positively charged gas-phase molecules BrO(2+) and NBr(2+) have been produced by prolonged high-current energetic oxygen (17 keV (16)O(-)) ion surface bombardment (ion beam sputtering) of rubidium bromide (RbBr) and of ammonium bromide (NH(4)Br) powdered ionic salt samples, respectively, pressed into indium foil. These novel species were observed at half-integer m∕z values in positive ion mass spectra for ion flight times of roughly ∼12 μs through a magnetic-sector secondary ion mass spectrometer. Here we present these experimental results and combine them with a detailed theoretical investigation using high level ab initio calculations of the ground states of BrO(2+) and NBr(2+), and a manifold of excited electronic states. NBr(2+) and BrO(2+), in their ground states, are long-lived metastable gas-phase molecules with well depths of 2.73 × 10(4) cm(-1) (3.38 eV) and 1.62 × 10(4) cm(-1) (2.01 eV); their fragmentation channels into two monocations lie 2.31 × 10(3) cm(-1) (0.29 eV) and 2.14 × 10(4) cm(-1) (2.65 eV) below the ground state minimum. The calculated lifetimes for NBr(2+) (v(") < 35) and BrO(2+) (v(") < 18) are large enough to be considered stable against tunneling. For NBr(2+), we predicted R(e) = 3.051 a(0) and ω(e) = 984 cm(-1); for BrO(2+), we obtained 3.033 a(0) and 916 cm(-1), respectively. The adiabatic double ionization energies of BrO and NBr to form metastable BrO(2+) and NBr(2+) are calculated to be 30.73 and 29.08 eV, respectively. The effect of spin-orbit interactions on the low-lying (Λ + S) states is also discussed.
DOI: 10.1063/1.3562121
PubMed: 21405161
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Metastable BrO2+ and NBr2+ molecules in the gas phase.</title><author><name sortKey="Aoto, Yuri Alexandre" uniqKey="Aoto Y">Yuri Alexandre Aoto</name><affiliation wicri:level="1"><nlm:affiliation>Departamento de Química Fundamental, Universidade de São Paulo, São Paulo, Brazil.</nlm:affiliation><country xml:lang="fr">Brésil</country><wicri:regionArea>Departamento de Química Fundamental, Universidade de São Paulo, São Paulo</wicri:regionArea></affiliation></author><author><name sortKey="De Oliveira Filho, Antonio Gustavo S" uniqKey="De Oliveira Filho A">Antonio Gustavo S de Oliveira-Filho</name></author><author><name sortKey="Franzreb, Klaus" uniqKey="Franzreb K">Klaus Franzreb</name></author><author><name sortKey="Ornellas, Fernando R" uniqKey="Ornellas F">Fernando R Ornellas</name></author></titleStmt><publicationStmt><date when="2011">2011</date><idno type="doi">10.1063/1.3562121</idno><idno type="RBID">pubmed:21405161</idno><idno type="pmid">21405161</idno><idno type="wicri:Area/Main/Corpus">001513</idno><idno type="wicri:Area/Main/Curation">001513</idno><idno type="wicri:Area/Main/Exploration">001278</idno></publicationStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The doubly positively charged gas-phase molecules BrO(2+) and NBr(2+) have been produced by prolonged high-current energetic oxygen (17 keV (16)O(-)) ion surface bombardment (ion beam sputtering) of rubidium bromide (RbBr) and of ammonium bromide (NH(4)Br) powdered ionic salt samples, respectively, pressed into indium foil. These novel species were observed at half-integer m∕z values in positive ion mass spectra for ion flight times of roughly ∼12 μs through a magnetic-sector secondary ion mass spectrometer. Here we present these experimental results and combine them with a detailed theoretical investigation using high level ab initio calculations of the ground states of BrO(2+) and NBr(2+), and a manifold of excited electronic states. NBr(2+) and BrO(2+), in their ground states, are long-lived metastable gas-phase molecules with well depths of 2.73 × 10(4) cm(-1) (3.38 eV) and 1.62 × 10(4) cm(-1) (2.01 eV); their fragmentation channels into two monocations lie 2.31 × 10(3) cm(-1) (0.29 eV) and 2.14 × 10(4) cm(-1) (2.65 eV) below the ground state minimum. The calculated lifetimes for NBr(2+) (v(") < 35) and BrO(2+) (v(") < 18) are large enough to be considered stable against tunneling. For NBr(2+), we predicted R(e) = 3.051 a(0) and ω(e) = 984 cm(-1); for BrO(2+), we obtained 3.033 a(0) and 916 cm(-1), respectively. The adiabatic double ionization energies of BrO and NBr to form metastable BrO(2+) and NBr(2+) are calculated to be 30.73 and 29.08 eV, respectively. The effect of spin-orbit interactions on the low-lying (Λ + S) states is also discussed.</div></front></TEI><pubmed><MedlineCitation Owner="NLM" Status="PubMed-not-MEDLINE"><PMID Version="1">21405161</PMID><DateCreated><Year>2011</Year><Month>03</Month><Day>16</Day></DateCreated><DateCompleted><Year>2012</Year><Month>03</Month><Day>06</Day></DateCompleted><Article PubModel="Print"><Journal><ISSN IssnType="Electronic">1089-7690</ISSN><JournalIssue CitedMedium="Internet"><Volume>134</Volume><Issue>10</Issue><PubDate><Year>2011</Year><Month>Mar</Month><Day>14</Day></PubDate></JournalIssue><Title>The Journal of chemical physics</Title><ISOAbbreviation>J Chem Phys</ISOAbbreviation></Journal><ArticleTitle>Metastable BrO2+ and NBr2+ molecules in the gas phase.</ArticleTitle><Pagination><MedlinePgn>104303</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1063/1.3562121</ELocationID><Abstract><AbstractText>The doubly positively charged gas-phase molecules BrO(2+) and NBr(2+) have been produced by prolonged high-current energetic oxygen (17 keV (16)O(-)) ion surface bombardment (ion beam sputtering) of rubidium bromide (RbBr) and of ammonium bromide (NH(4)Br) powdered ionic salt samples, respectively, pressed into indium foil. These novel species were observed at half-integer m∕z values in positive ion mass spectra for ion flight times of roughly ∼12 μs through a magnetic-sector secondary ion mass spectrometer. Here we present these experimental results and combine them with a detailed theoretical investigation using high level ab initio calculations of the ground states of BrO(2+) and NBr(2+), and a manifold of excited electronic states. NBr(2+) and BrO(2+), in their ground states, are long-lived metastable gas-phase molecules with well depths of 2.73 × 10(4) cm(-1) (3.38 eV) and 1.62 × 10(4) cm(-1) (2.01 eV); their fragmentation channels into two monocations lie 2.31 × 10(3) cm(-1) (0.29 eV) and 2.14 × 10(4) cm(-1) (2.65 eV) below the ground state minimum. The calculated lifetimes for NBr(2+) (v(") < 35) and BrO(2+) (v(") < 18) are large enough to be considered stable against tunneling. For NBr(2+), we predicted R(e) = 3.051 a(0) and ω(e) = 984 cm(-1); for BrO(2+), we obtained 3.033 a(0) and 916 cm(-1), respectively. The adiabatic double ionization energies of BrO and NBr to form metastable BrO(2+) and NBr(2+) are calculated to be 30.73 and 29.08 eV, respectively. The effect of spin-orbit interactions on the low-lying (Λ + S) states is also discussed.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Aoto</LastName><ForeName>Yuri Alexandre</ForeName><Initials>YA</Initials><Affiliation>Departamento de Química Fundamental, Universidade de São Paulo, São Paulo, Brazil.</Affiliation></Author><Author ValidYN="Y"><LastName>de Oliveira-Filho</LastName><ForeName>Antonio Gustavo S</ForeName><Initials>AG</Initials></Author><Author ValidYN="Y"><LastName>Franzreb</LastName><ForeName>Klaus</ForeName><Initials>K</Initials></Author><Author ValidYN="Y"><LastName>Ornellas</LastName><ForeName>Fernando R</ForeName><Initials>FR</Initials></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType>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>2011</Year><Month>3</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2011</Year><Month>3</Month><Day>17</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2011</Year><Month>3</Month><Day>17</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="doi">10.1063/1.3562121</ArticleId><ArticleId IdType="pubmed">21405161</ArticleId></ArticleIdList></PubmedData></pubmed></record>Pour manipuler ce document sous Unix (Dilib)
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