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Title:
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Calculated paramagnetic properties of matrix isolated AU3 cluster |
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Author:
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Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucía; Gómez-Jeria, Juan Sebastían
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Abstract:
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Non-relativistic (NR-Xa) and Dirac (DSW-Xa) spin-restricted calculations on the matrix isolated AU3 cluster are
reported. It Ís 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-Xa calculations are in reasonable agreement with empirical and resolved paramagnetic
resonance data of the AU3 cluster isolated on the C6D6 matrix. |
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URI:
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http://www.captura.uchile.cl/handle/2250/16948
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Date:
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1995-01-30 |
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dc.identifier.citation:
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Chemical Physics Letters, Vol. 236, p. 37-42, 1995 |