Yousaf, Kazim E. and Taylor, Peter R. (2008) On the electronic structure of small cyclic carbon clusters. Chemical Physics , Vol.349 (No.1-3). pp. 58-68. doi:10.1016/j.chemphys.2008.02.059

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Abstract

We present the results of correlated calculations on a variety of small carbon rings. Equilibrium structures and vibrational frequencies are calculated and transition states connecting symmetry-equivalent minima are considered in detail. We show that neither single-reference coupled-cluster nor multiconfigurational self-consistent field methods (even after perturbational inclusion of dynamical correlation effects) give qualitatively correct potential surfaces in the vicinity of the minima, suggesting that there is little recourse for these systems other than a multireference coupled-cluster treatment. Density-functional theory using the B3LYP functional produces results broadly in agreement with single-reference coupled-cluster methods and is thus no more reliable, but considerably more economical. (c) 2008 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry Q Science > QC Physics
Divisions:	Faculty of Science > Chemistry
Journal or Publication Title:	Chemical Physics
Publisher:	Elsevier BV
ISSN:	0301-0104
Official Date:	16 June 2008
Dates:	Date Event 16 June 2008 Published
Volume:	Vol.349
Number:	No.1-3
Number of Pages:	11
Page Range:	pp. 58-68
DOI:	10.1016/j.chemphys.2008.02.059
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access

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