Calculated paramagnetic hyperfine structure of the C2v, isomers of Ag3

J. Pablo Bravo-Vásquez, Ramiro Arratia-Pérez

Resultado de la investigación: Article

6 Citas (Scopus)

Resumen

Dirac spin-restricted molecular orbital (DSW-Xα) calculations on the two C2v, isomers of the matrix-isolated Ag3 clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-correlation potential are reported. The resulting ground-state cluster dirac wave functions are used through a relativistic first-order perturbation algorithm to model the paramagnetic hyperfine interactions of these bent isomers. The calculated isotropic and anistropic spin populations, and paramagnetic hyperfine interactions of the acute and obtuse isomers are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Ag3 clusters isolated on the C6D6 and N2 solid matrices, respectively.

Idioma originalEnglish
Páginas (desde-hasta)5627-5631
Número de páginas5
PublicaciónJournal of Physical Chemistry
Volumen98
N.º22
EstadoPublished - 1994

Huella dactilar

hyperfine structure
Isomers
isomers
paramagnetic resonance
Molecular orbitals
matrices
Wave functions
Ground state
Paramagnetic resonance
molecular orbitals
interactions
wave functions
perturbation
ground state

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Engineering(all)

Citar esto

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abstract = "Dirac spin-restricted molecular orbital (DSW-Xα) calculations on the two C2v, isomers of the matrix-isolated Ag3 clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-correlation potential are reported. The resulting ground-state cluster dirac wave functions are used through a relativistic first-order perturbation algorithm to model the paramagnetic hyperfine interactions of these bent isomers. The calculated isotropic and anistropic spin populations, and paramagnetic hyperfine interactions of the acute and obtuse isomers are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Ag3 clusters isolated on the C6D6 and N2 solid matrices, respectively.",
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Calculated paramagnetic hyperfine structure of the C2v, isomers of Ag3 . / Bravo-Vásquez, J. Pablo; Arratia-Pérez, Ramiro.

En: Journal of Physical Chemistry, Vol. 98, N.º 22, 1994, p. 5627-5631.

Resultado de la investigación: Article

TY - JOUR

T1 - Calculated paramagnetic hyperfine structure of the C2v, isomers of Ag3

AU - Bravo-Vásquez, J. Pablo

AU - Arratia-Pérez, Ramiro

PY - 1994

Y1 - 1994

N2 - Dirac spin-restricted molecular orbital (DSW-Xα) calculations on the two C2v, isomers of the matrix-isolated Ag3 clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-correlation potential are reported. The resulting ground-state cluster dirac wave functions are used through a relativistic first-order perturbation algorithm to model the paramagnetic hyperfine interactions of these bent isomers. The calculated isotropic and anistropic spin populations, and paramagnetic hyperfine interactions of the acute and obtuse isomers are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Ag3 clusters isolated on the C6D6 and N2 solid matrices, respectively.

AB - Dirac spin-restricted molecular orbital (DSW-Xα) calculations on the two C2v, isomers of the matrix-isolated Ag3 clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-correlation potential are reported. The resulting ground-state cluster dirac wave functions are used through a relativistic first-order perturbation algorithm to model the paramagnetic hyperfine interactions of these bent isomers. The calculated isotropic and anistropic spin populations, and paramagnetic hyperfine interactions of the acute and obtuse isomers are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Ag3 clusters isolated on the C6D6 and N2 solid matrices, respectively.

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