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How do we treat electron correlation in small carbon rings?
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Taylor, Peter R. (2006) How do we treat electron correlation in small carbon rings? In: International Conference on Computational Methods in Science and Engineering, Chania, GREECE, OCT 27-NOV 01, 2006. Published in: RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 7A-B p. 1286. ISBN 978-90-04-15542-8. ISSN 1573-4196.
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Abstract
In addition to linear-geometry triplet states, small even-numbered carbon clusters C-2n adopt cyclic geometries with singlet electronic states. Small in this context means up to twenty atoms or thereabouts. According to both theory (such as coupled-cluster methods) and experiment clusters with 4n + 2 atoms form D(2n+1)h SYMInetry rings with 4n + 2 equal bonds and alternating bond angles, whereas those with 4n atoms form C-2nh symmetry rings with alternating bonds and angles. Higher symmetry forms are assumed to be transition states between these structures. However, coupled-cluster calculations yield multiple negative eigenvalues of the Hessian for these high-symmetry structures, and attempts to follow some of the negative eigenvalue directions downhill lead to inconclusive results. In addition, multiconfigurational reference calculations predict quite different results, in which the high-symmetry structures are genuine transition states, but the downhill direction leads to bond-alternating structures for the 4n + 2 atom rings, instead of the expected angle-alternating structures. We shall review computational results in this area and discuss whether any method currently feasible for systems like this can yield reliable results.
Item Type: | Conference Item (UNSPECIFIED) | ||||
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Subjects: | Q Science > QA Mathematics | ||||
Series Name: | LECTURE SERIES ON COMPUTER AND COMPUTATIONAL SCIENCES | ||||
Journal or Publication Title: | RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | ||||
Publisher: | VSP BV-C/O BRILL ACAD PUBL | ||||
ISBN: | 978-90-04-15542-8 | ||||
ISSN: | 1573-4196 | ||||
Editor: | Simos, T and Maroulis, G | ||||
Official Date: | 2006 | ||||
Dates: |
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Volume: | 7A-B | ||||
Number of Pages: | 1 | ||||
Page Range: | p. 1286 | ||||
Publication Status: | Published | ||||
Title of Event: | International Conference on Computational Methods in Science and Engineering | ||||
Location of Event: | Chania, GREECE | ||||
Date(s) of Event: | OCT 27-NOV 01, 2006 |
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