CALCULATED PARAMAGNETIC PROPERTIES OF MATRIX-ISOLATED AU3 CLUSTER

被引：9

作者：

ARRATIA-PEREZ, R ^{[1
]}

HERNANDEZACEVEDO, L ^{[1
]}

GOMEZJERIA, JS ^{[1
]}

机构：

[1] UNIV CHILE, SANTIAGO, CHILE

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 236卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00000-T

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Non-relativistic (NR-X alpha) and Dirac (DSW-X alpha) 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-X alpha 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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页码：37 / 42

页数：6

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