UNSPECIFIED (1997) The relative performance of the local density approximation and gradient-corrected density functional theory for computing metal-ligand distances in Werner-Type and organometallic complexes. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 61 (1). pp. 85-91. ISSN 0020-7608

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Abstract

Optimized metal-ligand (M-L) bond lengths for 17 classical Werner-type transition-metal complexes were calculated using the local density approximation (LDA) and a gradient-corrected (GC) extension. GCs lengthen the bonds by between 0.02 and 0.09 Angstrom relative to the LDA results. The latter range from 0.02 Angstrom shorter than observed to 0.05 Angstrom longer, while the GC data range from exact agreement with experiment to some 0.12 Angstrom too long. The LDA rms deviation is 0.025 Angstrom, compared to the GC error of 0.070 Angstrom. In contrast, data from the literature for organometallic species show that the LDA gives systematically too short M-L distances and GCs lead to a better agreement with experiment. The relative performance of LDA and GC functionals reflects the qualitatively different chemistries of organometallic and Werner-type complexes. The magnitude of the GC bond-length expansion for the latter correlates with the ionicity of the M-L interaction. (C) 1997 John Wiley & Sons, Inc.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry Q Science > QA Mathematics Q Science > QC Physics
Journal or Publication Title:	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Publisher:	JOHN WILEY & SONS INC
ISSN:	0020-7608
Date:	5 January 1997
Volume:	61
Number:	1
Number of Pages:	7
Page Range:	pp. 85-91
Publication Status:	Published
URI:	http://wrap.warwick.ac.uk/id/eprint/18157

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