Academic Journal
Προβολή σε EDS
Συνδεδεμένο Πλήρες Κείμενο

Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.

Λεπτομέρειες βιβλιογραφικής εγγραφής
Τίτλος: Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.
Συγγραφείς: Homayoon Z; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Jambrina PG, Aoiz FJ, Bowman JM
Πηγή: The Journal of chemical physics [J Chem Phys] 2012 Jul 14; Vol. 137 (2), pp. 021102.
Τύπος έκδοσης: Journal Article
Γλώσσα: English
Στοιχεία περιοδικού: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE
Imprint Name(s): Publication: New York, NY : American Institute of Physics
Original Publication: Lancaster, Pa., American Institute of Physics.
Περίληψη: In a previous paper [P. G. Jambrina et al., J. Chem. Phys. 135, 034310 (2011)] various calculations of the rate coefficient for the Mu + H(2) → MuH + H reaction were presented and compared to experiment. The widely used standard quasiclassical trajectory (QCT) method was shown to overestimate the rate coefficients by several orders of magnitude over the temperature range 200-1000 K. This was attributed to a major failure of that method to describe the correct threshold for the reaction owing to the large difference in zero-point energies (ZPE) of the reactant H(2) and product MuH (∼0.32 eV). In this Communication we show that by performing standard QCT calculations for the reverse reaction and then applying detailed balance, the resulting rate coefficient is in very good agreement with the other computational results that respect the ZPE, (as well as with the experiment) but which are more demanding computationally.
Entry Date(s): Date Created: 20120719 Date Completed: 20121113 Latest Revision: 20120718
Update Code: 20260130
DOI: 10.1063/1.4734316
PMID: 22803521
Βάση Δεδομένων: MEDLINE
FullText Links:
  – Type: other
    Url: https://resolver.ebsco.com:443/public/rma-ftfapi/ejs/direct?AccessToken=4D2E88739C66AFCE8338&Show=Object
Text:
  Availability: 0
Header DbId: cmedm
DbLabel: MEDLINE
An: 22803521
AccessLevel: 3
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AU" term="%22Homayoon+Z%22">Homayoon Z</searchLink>; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.<br /><searchLink fieldCode="AU" term="%22Jambrina+PG%22">Jambrina PG</searchLink><br /><searchLink fieldCode="AU" term="%22Aoiz+FJ%22">Aoiz FJ</searchLink><br /><searchLink fieldCode="AU" term="%22Bowman+JM%22">Bowman JM</searchLink>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%220375360%22">The Journal of chemical physics</searchLink> [J Chem Phys] 2012 Jul 14; Vol. 137 (2), pp. 021102.
– Name: TypePub
  Label: Publication Type
  Group: TypPub
  Data: Journal Article
– Name: Language
  Label: Language
  Group: Lang
  Data: English
– Name: TitleSource
  Label: Journal Info
  Group: Src
  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Institute+of+Physics%22">American Institute of Physics </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>0375360 <i>Publication Model: </i>Print <i>Cited Medium: </i>Internet <i>ISSN: </i>1089-7690 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2200219606%22">00219606 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Phys <i>Subsets: </i>PubMed not MEDLINE
– Name: PublisherInfo
  Label: Imprint Name(s)
  Group: PubInfo
  Data: <i>Publication</i>: New York, NY : American Institute of Physics<br /><i>Original Publication</i>: Lancaster, Pa., American Institute of Physics.
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: In a previous paper [P. G. Jambrina et al., J. Chem. Phys. 135, 034310 (2011)] various calculations of the rate coefficient for the Mu + H(2) → MuH + H reaction were presented and compared to experiment. The widely used standard quasiclassical trajectory (QCT) method was shown to overestimate the rate coefficients by several orders of magnitude over the temperature range 200-1000 K. This was attributed to a major failure of that method to describe the correct threshold for the reaction owing to the large difference in zero-point energies (ZPE) of the reactant H(2) and product MuH (∼0.32 eV). In this Communication we show that by performing standard QCT calculations for the reverse reaction and then applying detailed balance, the resulting rate coefficient is in very good agreement with the other computational results that respect the ZPE, (as well as with the experiment) but which are more demanding computationally.
– Name: DateEntry
  Label: Entry Date(s)
  Group: Date
  Data: <i>Date Created: </i>20120719 <i>Date Completed: </i>20121113 <i>Latest Revision: </i>20120718
– Name: DateUpdate
  Label: Update Code
  Group: Date
  Data: 20260130
– Name: DOI
  Label: DOI
  Group: ID
  Data: 10.1063/1.4734316
– Name: AN
  Label: PMID
  Group: ID
  Data: 22803521
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=cmedm&AN=22803521
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1063/1.4734316
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        StartPage: 021102
    Titles:
      – TitleFull: Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Homayoon Z
      – PersonEntity:
          Name:
            NameFull: Jambrina PG
      – PersonEntity:
          Name:
            NameFull: Aoiz FJ
      – PersonEntity:
          Name:
            NameFull: Bowman JM
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 14
              M: 07
              Text: 2012 Jul 14
              Type: published
              Y: 2012
          Identifiers:
            – Type: issn-electronic
              Value: 1089-7690
          Numbering:
            – Type: volume
              Value: 137
            – Type: issue
              Value: 2
          Titles:
            – TitleFull: The Journal of chemical physics
              Type: main
ResultId 1