AN ABINITIO INVESTIGATION OF CLUSTERS NANCLN

被引：69

作者：

OCHSENFELD, C

AHLRICHS, R

机构：

[1] Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische Chemie, Universität Karlsruhe, W-7500 Karlsruhe

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 05期

关键词：

D O I：

10.1063/1.462983

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：

We report results of a systematic theoretical investigation on sodium chloride clusters NanCln, for n = 1-6, 8, 9, 12, 15, 18, and 32. For the smaller clusters a variety of isomers has been treated by self-consistent-field (SCF), second-order Moller-Plesset perturbation theory (MP2), and the coupled-pair functional (CPF) method, partly within the effective core potential (ECP) approximation. Stationary geometries are characterized as local minima by SCF force field calculations up to n = 9. The energetically most stable isomers of even the smaller clusters show a marked preference for geometries which are fragments of the solid state lattice. The results obtained for the larger clusters allow for an extrapolation of structural. and energetic properties of the solid in good agreement with experiment.

引用

页码：3487 / 3497

页数：11

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