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C_8H_8: a density functional theory study of molecular geometries introducing the localised bond density

Chan, Garnet K-L. and Handy, Nicholas C. (1996) C_8H_8: a density functional theory study of molecular geometries introducing the localised bond density. Journal of the Chemical Society, Faraday Transactions, 92 (17). pp. 3015-3021. ISSN 0956-5000. http://resolver.caltech.edu/CaltechAUTHORS:20160708-125611760

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Abstract

In this paper we use density functional theory with all the common exchange-correlation functionals to investigate the structures of three isomers of C_8H_8 found in F. A. Cotton's text, barrelene, cyclooctatetraene, tetramethylenecyclobutane and also ethane and ethene. All calculations were performed with TZ2P basis sets and large quadrature. The results are compared with experiment and those obtained with Hartree–Fock theory. Delocalisation in the three molecules is discussed. A localised bond density in introduced to explain the transferability of the trends in the predictions of the functionals between different molecules. Three-parameter adiabatic connection functionals are examined and their usefulness in geometry prediction questioned. Finally a physical picture of the correlation as modelled by density functional theory is presented and used to explain trends in the overestimation or underestimation of bond lengths.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1039/FT9969203015DOIArticle
http://pubs.rsc.org/en/content/articlelanding/1996/ft/ft9969203015PublisherArticle
ORCID:
AuthorORCID
Chan, Garnet K-L.0000-0001-8009-6038
Alternate Title:C8H8: a density functional theory study of molecular geometries introducing the localised bond density
Additional Information:© 1996 Royal Society of Chemistry. Received 20th March, 1996. G. K-L. C. acknowledges Dr. Roger Amos and Andy Iannou for instruction in how to use CADPAC, Ralf Neumann, David J. Winter and Romanos Daniel for interesting discussions and Mabel K.-H. Chiu and Viola Y. Y. Wong for inspiration.
Record Number:CaltechAUTHORS:20160708-125611760
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20160708-125611760
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:68929
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:09 Jul 2016 05:05
Last Modified:16 Sep 2017 01:32

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