Relativistic effects on molecular hyperfine interactions

Application to XeF and CsO

Ramiro Arratia-Perez, David A. Case

Resultado de la investigación: Article

54 Citas (Scopus)

Resumen

A relativistic theory of molecular hyperfine interactions is presented, based on the use of multiple scattering theory to generate approximate solutions to the Dirac equation. This approach should be especially useful for radicals with significant orbital contributions to the hyperfine tensor. Results for XeF and CsO are in good agreement with experiment, and show that orbital interactions are important for both heavy and light atoms, and that A for fluorine in XeF is likely to be negative.

Idioma originalEnglish
Páginas (desde-hasta)4939-4949
Número de páginas11
PublicaciónThe Journal of Chemical Physics
Volumen79
N.º10
EstadoPublished - 1983

Huella dactilar

Molecular interactions
Fluorine
Multiple scattering
relativistic effects
Tensors
orbitals
Atoms
relativistic theory
Dirac equation
fluorine
Experiments
interactions
tensors
scattering
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

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Relativistic effects on molecular hyperfine interactions : Application to XeF and CsO. / Arratia-Perez, Ramiro; Case, David A.

En: The Journal of Chemical Physics, Vol. 79, N.º 10, 1983, p. 4939-4949.

Resultado de la investigación: Article

TY - JOUR

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T2 - Application to XeF and CsO

AU - Arratia-Perez, Ramiro

AU - Case, David A.

PY - 1983

Y1 - 1983

N2 - A relativistic theory of molecular hyperfine interactions is presented, based on the use of multiple scattering theory to generate approximate solutions to the Dirac equation. This approach should be especially useful for radicals with significant orbital contributions to the hyperfine tensor. Results for XeF and CsO are in good agreement with experiment, and show that orbital interactions are important for both heavy and light atoms, and that A ⊥ for fluorine in XeF is likely to be negative.

AB - A relativistic theory of molecular hyperfine interactions is presented, based on the use of multiple scattering theory to generate approximate solutions to the Dirac equation. This approach should be especially useful for radicals with significant orbital contributions to the hyperfine tensor. Results for XeF and CsO are in good agreement with experiment, and show that orbital interactions are important for both heavy and light atoms, and that A ⊥ for fluorine in XeF is likely to be negative.

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