View in EDS

S(1D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations.

Saved in:
Bibliographic Details
Title: S(1D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations.
Authors: Lara, Manuel1, Chefdeville, Simon1,2,3, Larregaray, Pascal1,2,3, Bonnet, Laurent1,2,3, Launay, Jean-Michel1,4, Costes, Michel1,2,3, Naulin, Christian2,3, Bergeat, Astrid2,3 astrid.bergeat@u-bordeaux.fr
Source: Journal of Physical Chemistry A. Jul2016, Vol. 120 Issue 27, p5274-5281. 8p.
Subjects: Molecular beams, Molecular dynamics, Molecular collisions, Ab initio quantum chemistry methods, Potential energy surfaces
Abstract: The excitation function of the S(1D) + D2 reaction was determined in a crossed molecular beam apparatus for collision energies ranging from 1817 to 47 J mol-1 in the near-cold regime. A very good overall agreement was found between experimental data and the theoretical results obtained using the ab initio potential energy surface built by Ho and coworkers and different methods: time-independent quantum dynamics (QM), semiclassical mean potential capture theory (sc-MPCT), and quasi-classical trajectories (QCT). The general trend of the experimental excitation function is well reproduced in most of the range by a simple capture calculation with an R-6 dispersion potential. The present results are discussed in the light of previous studies on the isotopic variants S(1D) + H2 and HD. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 116855955
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: S(<superscript>1</superscript>D) + ortho-D<subscript>2</subscript> Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Lara%2C+Manuel%22">Lara, Manuel</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Chefdeville%2C+Simon%22">Chefdeville, Simon</searchLink><relatesTo>1,2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Larregaray%2C+Pascal%22">Larregaray, Pascal</searchLink><relatesTo>1,2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Bonnet%2C+Laurent%22">Bonnet, Laurent</searchLink><relatesTo>1,2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Launay%2C+Jean-Michel%22">Launay, Jean-Michel</searchLink><relatesTo>1,4</relatesTo><br /><searchLink fieldCode="AR" term="%22Costes%2C+Michel%22">Costes, Michel</searchLink><relatesTo>1,2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Naulin%2C+Christian%22">Naulin, Christian</searchLink><relatesTo>2,3</relatesTo><br /><searchLink fieldCode="AR" term="%22Bergeat%2C+Astrid%22">Bergeat, Astrid</searchLink><relatesTo>2,3</relatesTo><i> astrid.bergeat@u-bordeaux.fr</i>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Jul2016, Vol. 120 Issue 27, p5274-5281. 8p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Molecular+beams%22">Molecular beams</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+collisions%22">Molecular collisions</searchLink><br /><searchLink fieldCode="DE" term="%22Ab+initio+quantum+chemistry+methods%22">Ab initio quantum chemistry methods</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The excitation function of the S(1D) + D2 reaction was determined in a crossed molecular beam apparatus for collision energies ranging from 1817 to 47 J mol-1 in the near-cold regime. A very good overall agreement was found between experimental data and the theoretical results obtained using the ab initio potential energy surface built by Ho and coworkers and different methods: time-independent quantum dynamics (QM), semiclassical mean potential capture theory (sc-MPCT), and quasi-classical trajectories (QCT). The general trend of the experimental excitation function is well reproduced in most of the range by a simple capture calculation with an R-6 dispersion potential. The present results are discussed in the light of previous studies on the isotopic variants S(1D) + H2 and HD. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=116855955
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/acs.jpca.6b01182
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 8
        StartPage: 5274
    Subjects:
      – SubjectFull: Molecular beams
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Molecular collisions
        Type: general
      – SubjectFull: Ab initio quantum chemistry methods
        Type: general
      – SubjectFull: Potential energy surfaces
        Type: general
    Titles:
      – TitleFull: S(1D) + ortho-D2 Reaction Dynamics at Low Collision Energies: Complementary Crossed Molecular Beam Experiments and Theoretical Investigations.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Lara, Manuel
      – PersonEntity:
          Name:
            NameFull: Chefdeville, Simon
      – PersonEntity:
          Name:
            NameFull: Larregaray, Pascal
      – PersonEntity:
          Name:
            NameFull: Bonnet, Laurent
      – PersonEntity:
          Name:
            NameFull: Launay, Jean-Michel
      – PersonEntity:
          Name:
            NameFull: Costes, Michel
      – PersonEntity:
          Name:
            NameFull: Naulin, Christian
      – PersonEntity:
          Name:
            NameFull: Bergeat, Astrid
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 14
              M: 07
              Text: Jul2016
              Type: published
              Y: 2016
          Identifiers:
            – Type: issn-print
              Value: 10895639
          Numbering:
            – Type: volume
              Value: 120
            – Type: issue
              Value: 27
          Titles:
            – TitleFull: Journal of Physical Chemistry A
              Type: main
ResultId 1