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Muoniated radical states in the group 16 elements: Computational studies

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Title: Muoniated radical states in the group 16 elements: Computational studies
Authors: Macrae, Roderick M.1 rmacrae@marian.edu
Source: Physica B. Apr2009, Vol. 404 Issue 5-7, p862-865. 4p.
Subjects: Muonium, Chemical elements, Numerical analysis, Diatomic molecules, Temperature effect, Hydrogen isotopes, Density functionals, Selenium
Abstract: Abstract: Recent experimental studies on positive muon implantation in silicon, selenium, and tellurium have been interpreted on the basis that the primary paramagnetic species observed is XMu (, Se, or Te), the muonium-substituted analog of the appropriate diatomic chalcogen monohydride radical. However, temperature-dependent signal visibility, broadening, and hyperfine shift effects remain puzzling. The interplay of degeneracy, spin–orbit coupling, and vibrational averaging in these species makes them computationally challenging despite their small size. In this work computational studies are carried out on all hydrogen isotopomers of the series OH, SH, SeH, and TeH. Several different methodological approaches are compared, and the effects of wavefunction symmetry, spin–orbit coupling, and zero-point vibrational corrections on the isotropic and anisotropic components of the hyperfine interaction are examined. Additionally, some models of the Mu site in rhombic sulfur are briefly considered. [Copyright &y& Elsevier]
Copyright of Physica B is the property of Elsevier B.V. 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
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An: 37253840
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PubType: Academic Journal
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  Data: Muoniated radical states in the group 16 elements: Computational studies
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  Data: <searchLink fieldCode="AR" term="%22Macrae%2C+Roderick+M%2E%22">Macrae, Roderick M.</searchLink><relatesTo>1</relatesTo><i> rmacrae@marian.edu</i>
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  Data: <searchLink fieldCode="DE" term="%22Muonium%22">Muonium</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+elements%22">Chemical elements</searchLink><br /><searchLink fieldCode="DE" term="%22Numerical+analysis%22">Numerical analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Diatomic+molecules%22">Diatomic molecules</searchLink><br /><searchLink fieldCode="DE" term="%22Temperature+effect%22">Temperature effect</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+isotopes%22">Hydrogen isotopes</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Selenium%22">Selenium</searchLink>
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  Data: Abstract: Recent experimental studies on positive muon implantation in silicon, selenium, and tellurium have been interpreted on the basis that the primary paramagnetic species observed is XMu (, Se, or Te), the muonium-substituted analog of the appropriate diatomic chalcogen monohydride radical. However, temperature-dependent signal visibility, broadening, and hyperfine shift effects remain puzzling. The interplay of degeneracy, spin–orbit coupling, and vibrational averaging in these species makes them computationally challenging despite their small size. In this work computational studies are carried out on all hydrogen isotopomers of the series OH, SH, SeH, and TeH. Several different methodological approaches are compared, and the effects of wavefunction symmetry, spin–orbit coupling, and zero-point vibrational corrections on the isotropic and anisotropic components of the hyperfine interaction are examined. Additionally, some models of the Mu site in rhombic sulfur are briefly considered. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Physica B is the property of Elsevier B.V. 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.)
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      – Type: doi
        Value: 10.1016/j.physb.2008.11.151
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      – Code: eng
        Text: English
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        PageCount: 4
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    Subjects:
      – SubjectFull: Muonium
        Type: general
      – SubjectFull: Chemical elements
        Type: general
      – SubjectFull: Numerical analysis
        Type: general
      – SubjectFull: Diatomic molecules
        Type: general
      – SubjectFull: Temperature effect
        Type: general
      – SubjectFull: Hydrogen isotopes
        Type: general
      – SubjectFull: Density functionals
        Type: general
      – SubjectFull: Selenium
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      – TitleFull: Muoniated radical states in the group 16 elements: Computational studies
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              Text: Apr2009
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