A DENSITY-FUNCTIONAL STUDY OF GROUND-STATE AND EXCITED-STATE PROPERTIES OF COAL2CL8(G)

Authors
DOCLO KG DAUL CA CREVE S
Citation
Kg. Doclo et al., A DENSITY-FUNCTIONAL STUDY OF GROUND-STATE AND EXCITED-STATE PROPERTIES OF COAL2CL8(G), International journal of quantum chemistry, 61(3), 1997, pp. 475-481
Citations number
22
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
61
Issue
3
Year of publication
1997
Pages
475 - 481
Database
ISI
SICI code
0020-7608(1997)61:3<475:ADSOGA>2.0.ZU;2-J
Abstract
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 ca lculation of band intensities, we propose a dynamic equilibrium betwee n the (distorted) octahedral and the (distorted) tetrahedral coordinat ion of the Cobalt atom. (C) 1997 John Wiley & Sons, Inc.