ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Density functional (DF) theory using both local and gradient-corrected functionals is used to optimize the ground-state geometry of CoAl2Cl8(g). The method to obtain the multiplet structure includes first- and second-order electrostatic interactions. From these results and the calculation of band intensities, we propose a dynamic equilibrium between the (distorted) octahedral and the (distorted) tetrahedral coordination of the Cobalt atom. © 1997 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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