THEORETICAL INVESTIGATION OF THE ALCU GROUND-STATE

被引：10

作者：

BAR, M

AHLRICHS, R

机构：

[1] Institut für physikalische Chemie und Electrochemie, Universität Karlsruhe, 7500 Karlsruhe

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 178卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(91)87063-H

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：

Large-scale ab initio calculations with inclusion of electron correlation are described for the 1-SIGMA+ ground state of AlCu. The molecule is found to be well described by a single-reference CI-type wavefunction. The computed values of the spectroscopic constants, r(e) = 4.40 +/- 0.05 au and D0 = 2.24 +/- 0.05 eV, are in good agreement with experiment. The effects of the one-electron basis sets and the level of correlation treatment (correlation of inner-shell electrons) on the computed properties are discussed.

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页码：241 / 245

页数：5

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