Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published September 7, 1996 | Published
Journal Article Open

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

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.

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.

Attached Files

Published - ft9969203015.pdf

Files

ft9969203015.pdf
Files (951.3 kB)
Name Size Download all
md5:d3abfa527800f796de2133078006bfbb
951.3 kB Preview Download

Additional details

Created:
August 19, 2023
Modified:
October 20, 2023