Calculated paramagnetic hyperfine structure of the C2v, isomers of Ag3

J. Pablo Bravo-Vásquez, Ramiro Arratia-Pérez

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6 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)5627-5631
Number of pages5
JournalJournal of Physical Chemistry
Volume98
Issue number22
Publication statusPublished - 1994

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Engineering(all)

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