Calculated paramagnetic properties of matrix isolated Au3 cluster

Ramiro Arratia-Pérez, Lucía Hernández-Acevedo, Juan S. Gómez-Jeria

Resultado de la investigación: Article

7 Citas (Scopus)

Resumen

Non-relativistic (NR-Xα) and Dirac (DSW-Xα) spin-restricted calculations on the matrix isolated Au3 cluster are reported. It is shown that the resolved hyperfine interactions arising from the apical gold atom and the anisotropic effects on the spin distribution and on the paramagnetic properties could be adequately interpreted by using Dirac operators and Dirac cluster wave functions. The DSW-Xα calculations are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Au3 cluster isolated on the C6D6 matrix.

Idioma originalEnglish
Páginas (desde-hasta)37-42
Número de páginas6
PublicaciónChemical Physics Letters
Volumen236
N.º1-2
DOI
EstadoPublished - 7 abr 1995

Huella dactilar

matrices
Wave functions
Gold
Paramagnetic resonance
Mathematical operators
paramagnetic resonance
Atoms
wave functions
gold
operators
atoms
interactions

ASJC Scopus subject areas

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

Citar esto

Arratia-Pérez, Ramiro ; Hernández-Acevedo, Lucía ; Gómez-Jeria, Juan S. / Calculated paramagnetic properties of matrix isolated Au3 cluster. En: Chemical Physics Letters. 1995 ; Vol. 236, N.º 1-2. pp. 37-42.
@article{7b41d45d9db944e3ac9a4cd117cce94b,
title = "Calculated paramagnetic properties of matrix isolated Au3 cluster",
abstract = "Non-relativistic (NR-Xα) and Dirac (DSW-Xα) spin-restricted calculations on the matrix isolated Au3 cluster are reported. It is shown that the resolved hyperfine interactions arising from the apical gold atom and the anisotropic effects on the spin distribution and on the paramagnetic properties could be adequately interpreted by using Dirac operators and Dirac cluster wave functions. The DSW-Xα calculations are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Au3 cluster isolated on the C6D6 matrix.",
author = "Ramiro Arratia-P{\'e}rez and Luc{\'i}a Hern{\'a}ndez-Acevedo and G{\'o}mez-Jeria, {Juan S.}",
year = "1995",
month = "4",
day = "7",
doi = "10.1016/0009-2614(95)00000-T",
language = "English",
volume = "236",
pages = "37--42",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-2",

}

Calculated paramagnetic properties of matrix isolated Au3 cluster. / Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucía; Gómez-Jeria, Juan S.

En: Chemical Physics Letters, Vol. 236, N.º 1-2, 07.04.1995, p. 37-42.

Resultado de la investigación: Article

TY - JOUR

T1 - Calculated paramagnetic properties of matrix isolated Au3 cluster

AU - Arratia-Pérez, Ramiro

AU - Hernández-Acevedo, Lucía

AU - Gómez-Jeria, Juan S.

PY - 1995/4/7

Y1 - 1995/4/7

N2 - Non-relativistic (NR-Xα) and Dirac (DSW-Xα) spin-restricted calculations on the matrix isolated Au3 cluster are reported. It is shown that the resolved hyperfine interactions arising from the apical gold atom and the anisotropic effects on the spin distribution and on the paramagnetic properties could be adequately interpreted by using Dirac operators and Dirac cluster wave functions. The DSW-Xα calculations are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Au3 cluster isolated on the C6D6 matrix.

AB - Non-relativistic (NR-Xα) and Dirac (DSW-Xα) spin-restricted calculations on the matrix isolated Au3 cluster are reported. It is shown that the resolved hyperfine interactions arising from the apical gold atom and the anisotropic effects on the spin distribution and on the paramagnetic properties could be adequately interpreted by using Dirac operators and Dirac cluster wave functions. The DSW-Xα calculations are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Au3 cluster isolated on the C6D6 matrix.

UR - http://www.scopus.com/inward/record.url?scp=4243623467&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(95)00000-T

DO - 10.1016/0009-2614(95)00000-T

M3 - Article

AN - SCOPUS:4243623467

VL - 236

SP - 37

EP - 42

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -