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Journal of Chemical Physics / Volume 129 / Issue 22 / LETTERS TO THE EDITOR / Notes

J. Chem. Phys. 129, 226101 (2008); doi:10.1063/1.3028541 (3 pages)

Coupled cluster calculations for static and dynamic polarizabilities of C60

Karol Kowalski1, Jeff R. Hammond2, Wibe A. de Jong1, and Andrzej J. Sadlej3

1William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P. O. Box 999, Richland, Washington 99352, USA
2Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA
3Department of Quantum Chemistry, Institute of Chemistry, Nicolaus Copernicus University, 7 Gagarin St., 87-100 Toruń, Poland

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(Received 23 September 2008; accepted 29 October 2008; published online 10 December 2008)

New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ = 1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [ R. Antoine et al., J. Chem. Phys.110, 9771 (1999) ; A. Ballard et al., J. Chem. Phys.113, 5732 (2000) ]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

© 2008 American Institute of Physics

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KEYWORDS and PACS

Keywords

atomic clusters, coupled cluster calculations, fullerenes, polarisability

PACS

  • 36.40.-c

    Atomic and molecular clusters

  • 33.15.Kr

    Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility

  • 31.15.bw

    Coupled-cluster theory

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.3028541

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    R. Antoine, Ph. Dugourd, D. Rayane, E. Benichou, and M. Broyer, J. Chem. Phys. 110, 9771 (1999)JCPSA6000110000019009771000001.

    A. Ballard, K. Bonin, and J. Louderback, J. Chem. Phys. 113, 5732 (2000)JCPSA6000113000014005732000001.

    H. Weiss, R. Ahlrichs, and M. Häser, J. Chem. Phys. 99, 1262 (1993)JCPSA6000099000002001262000001.

    P. Norman, Y. Luo, D. Jonsson, and H. Årgen, J. Chem. Phys. 106, 8788 (1997)JCPSA6000106000021008788000001.

    K. Ruud, D. Jonsson, and P. R. Taylor, J. Chem. Phys. 114, 4331 (2001)JCPSA6000114000009004331000001.

    T. B. Pedersen, A. J. Sánchez de Merás, and H. Koch, J. Chem. Phys. 120, 8887 (2004)JCPSA6000120000019008887000001.

    J. R. Hammond, K. Kowalski, and W. A. de Jong, J. Chem. Phys. 127, 144105 (2007)JCPSA6000127000014144105000001.

    T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)JCPSA6000090000002001007000001
    R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992)JCPSA6000096000009006796000001.


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