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Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of
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10.1063/1.2969820
/content/aip/journal/jcp/129/8/10.1063/1.2969820
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/8/10.1063/1.2969820

Figures

Image of FIG. 1.
FIG. 1.

Orientation of the , , and principal inertial axes of (in black); the two fluorine atoms lie above and below the plane. The , , and principal axes (in red) of the nitrogen hyperfine coupling tensor are also depicted; the axis is parallel with the axis.

Tables

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Table I.

Equilibrium geometry of as obtained at the level by different basis sets.

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Table II.

Harmonic and anharmonic vibrational frequencies of at various levels of theory. Comparison to experiment.

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Table III.

Isotropic hyperfine coupling constants (Gauss) of . Comparison between calculated and experimental values.

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Table IV.

Anisotropic hyperfine coupling constants (Gauss) in the principal system of axesa of as obtained at the level by different basis sets.

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/content/aip/journal/jcp/129/8/10.1063/1.2969820
2008-08-26
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F2NO
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/8/10.1063/1.2969820
10.1063/1.2969820
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