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A density functional study of ground-state and excited-state properties of CoAl2Cl8(g)

✍ Scribed by Karen G. Doclo; Claude A. Daul; Steven Creve

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 206 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:3<475::aid-qua14>3.0.co;2-8

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✦ Synopsis

Ž .

Density functional DF theory using both local and gradient-corrected functionals is Ž . used to optimize the ground-state geometry of CoAl Cl g . The method to obtain the 2 8 multiplet structure includes first-and second-order electrostatic interactions. From these results and the calculation of band intensities, we propose a dynamic equilibrium Ž . Ž . between the distorted octahedral and the distorted tetrahedral coordination of the Cobalt atom.

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