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An ab initio configuration interaction investigation of the excited states of the Li4 cluster

✍ Scribed by Vlasta Bonačič-Koutecký; Piercarlo Fantucci; Jaroslav Koutecký

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
543 KB
Volume
146
Category
Article
ISSN
0009-2614

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✦ Synopsis

The vertical spectrum for the low-lying excited states of the Lid cluster in its optimal rhombic geometry has been determined by a large-scale direct CI procedure. The energy of the lowest triplet state has also been computed by allowing for full nuclear relaxation. The optimum geometry is found to be a distorted tetrahedron. The atomization potential curves for the ground and several excited states have been determined. The nature of the wavefunctions for the excited states is discussed as well as the general role of p functions for bonding in alkali-metal clusters.

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