TY - JOUR
T1 - Calculated paramagnetic properties of matrix isolated Au3 cluster
AU - Arratia-Pérez, Ramiro
AU - Hernández-Acevedo, Lucía
AU - Gómez-Jeria, Juan S.
N1 - Funding Information:
We thank J. Pablo Bravo-Vasquez for assistance with part of the calculations. This work was supported by Fondecyt and the Comission of the European Communities (Contract CI1-CT93-0330CL).
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
SN - 0009-2614
VL - 236
SP - 37
EP - 42
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -