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    First-Principles Calculation of Electron Spin-Rotation Tensors
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    Laboratory of Molecular Spectroscopy, Institute of Chemistry, Eötvös University, P.O. Box 32, H-1518, Budapest 112, Hungary, Laboratory of Theoretical Chemistry, Institute of Chemistry, Eötvös University, P.O. Box 32, H-1518, Budapest 112, Hungary, and Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany
    * To whom correspondence should be addressed. E-mail: [email protected]
    †Laboratory of Molecular Spectroscopy, Eötvös University.
    ‡Laboratory of Theoretical Chemistry, Eötvös University.
    ¶Universität Mainz.
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2010, 114, 34, 9246–9252
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    https://doi.org/10.1021/jp103789x
    Published August 5, 2010
    Copyright © 2010 American Chemical Society
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    Abstract

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    Using Curl’s Hamiltonian (Curl, R. F. Mol. Phys.1965, 9, 585) first-principles calculations at the Hartree−Fock and various coupled-cluster (CC) levels based on a perturbative scheme are reported. The effects of basis-set dependence and electron correlation have been investigated by performing benchmark calculations for a set of radicals comprising 12 species and 14 electronic states. In comparison to experimental results, the electron spin-rotation tensor is obtained with a 10−15% accuracy when using the CC singles and doubles approximation and a triple-ζ quality basis set. Some improvements are seen when triple excitations are considered via the CC singles, doubles, and triples model.

    Copyright © 2010 American Chemical Society

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    Supporting Information includes the geometries used in the calculations and e-SR tensor elements at all levels of theory discussed in the paper. This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2010, 114, 34, 9246–9252
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp103789x
    Published August 5, 2010
    Copyright © 2010 American Chemical Society
    Request reuse permissions

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