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Issue 2, 2011
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Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules

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Abstract

The present work addresses isotropic hyperfine coupling constants in polyatomic systems with a particular emphasis on a largely neglected, but a posteriori significant, effect, namely zero-point vibrational corrections. Using the density functional restricted-unrestricted approach, the zero-point vibrational corrections are evaluated for the allyl radical and four of its derivatives. In addition for establishing the numerical size of the zero-point vibrational corrections to the isotropic hyperfine coupling constants, we present simple guidelines useful for identifying hydrogens for which such corrections are significant. Based on our findings, we critically re-examine the computational procedures used for the determination of hyperfine coupling constants in general as well as the practice of using experimental hyperfine coupling constants as reference data when benchmarking and optimizing exchange–correlation functionals and basis sets for such calculations.

Graphical abstract: Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules

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Publication details

The article was received on 06 Aug 2010, accepted on 07 Oct 2010 and first published on 09 Nov 2010


Article type: Paper
DOI: 10.1039/C0CP01443E
Citation: Phys. Chem. Chem. Phys., 2011,13, 696-707
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    Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic molecules

    X. Chen, Z. Rinkevicius, Z. Cao, K. Ruud and H. Ågren, Phys. Chem. Chem. Phys., 2011, 13, 696
    DOI: 10.1039/C0CP01443E

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