CALCULATED PARAMAGNETIC HYPERFINE-STRUCTURE OF THE C2-UPSILON ISOMERS OF AG-3

被引：5

作者：

BRAVOVASQUEZ, JP ^{[1
]}

ARRATIA-PEREZ, R ^{[1
]}

机构：

[1] PONTIFICIA UNIV CATOLICA CHILE, FAC QUIM, SANTIAGO 22, CHILE

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 22期

关键词：

D O I：

10.1021/j100073a009

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：

Dirac spin-restricted molecular orbital (DSW-X alpha) calculations on the two C-2v isomers of the matrix-isolated Ag-3 clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-cor relation potential are reported. The resulting ground-state cluster dirac wave functions are used through a relativistic first-order perturbation algorithm to model the paramagnetic hyperfine interactions of these bent isomers. The calculated isotropic and anistropic spin populations, and paramagnetic hyperfine interactions of the acute and obtuse isomers are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Ag-3 clusters isolated on the C6D6 and N-2 solid matrices, respectively.

引用

页码：5627 / 5631

页数：5

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