Dirac scattered-wave study of trigonal bipyramidal silver clusters Ag 5q+ (q=0,2-4)

Ramiro Arratia-Perez, Gulzari L. Malli

Resultado de la investigación: Contribución a una revistaArtículo

22 Citas (Scopus)

Resumen

The electronic structure of the neutral and cationic pentaatomic silver bare clusters is investigated by the Dirac scattered-wave (DSW) method. The results indicate that there is significant 5s1/2-4d5/2 hybridization in the bonding molecular orbitals, due to relativistic effects. Molecular hyperfine interactions (hfi) are calculated for the paramagnetic species Ag5q+ (q = 0, 2, and 4) through a first-order perturbation to the Dirac Hamiltonian. The ground state (2E′) orbital degeneracy of Ag5 in D3h geometry is removed by spin-orbit interaction leading to Kramers degeneracy, and consequently the D3h geometry of Ag5 will not distort due to Jahn-Teller effect. It is found that the hyperfine coupling constants calculated by using a four-component wave function for the Ag52+ and Ag 54+ clusters differ significantly from previously computed hfi using a second-order perturbation to the Schrödinger Hamiltonian. First ionization potentials and excitation energies are predicted for all the species as calculated by the spin-restricted transition state method.

Idioma originalInglés
Páginas (desde-hasta)6610-6622
Número de páginas13
PublicaciónThe Journal of Chemical Physics
Volumen85
N.º11
EstadoPublicada - 1986

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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