Calculation of hyperfine coupling constants using second order double perturbation theory and the configuration interaction method

Burton, B.; Claxton, T. A.; Ellinger, Y.

doi:10.1016/0010-4655(79)90066-3

Cited by 14 publications

(2 citation statements)

References 8 publications

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“…Secondorder double perturbation theory (DPT 2) greatly improved the calculations for the isotropic couplings and the results closely agreed with the Cl results. 12 Illustrative examples of those calculations for the isotropic and our new results for the anisotropic nitrogen and hydrogen couplings are given in Table I for planar H2NO.…”

Section: Resultsmentioning

confidence: 99%

Orientation of hyperfine tensors with respect to chemical bonds. Experimental and ab initio SCF + CI study in the nitroxide series

Briere¹,

Claxton²,

Ellinger³

et al. 1982

J. Am. Chem. Soc.

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Section: Resultsmentioning

confidence: 99%

Orientation of hyperfine tensors with respect to chemical bonds. Experimental and ab initio SCF + CI study in the nitroxide series

Briere¹,

Claxton²,

Ellinger³

et al. 1982

J. Am. Chem. Soc.

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“…6 A. In fact, some theoretical calculations in similar compounds 17 , 23,24 show that a reasonable range of values for Ps is Ps = 1. 6 ± O.…”

Section: Discussionmentioning

confidence: 93%

Effects of eccentricity on nuclear magnetic relaxation by intermolecular dipole–dipole interactions: 13C relaxation of neopentane

Albrand

Taieb

Fries

et al. 1981

The Journal of Chemical Physics

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Articles you may be interested inFeatures of polymer chain dynamics as revealed by intermolecular nuclear magnetic dipole-dipole interaction: Model calculations and field-cycling NMR relaxometry J. Chem. Phys. 132, 094903 (2010); 10.1063/1.3336832Decoherence of nuclear spins due to dipole-dipole interactions probed by resistively detected nuclear magnetic resonance Appl. Phys. Lett. 91, 193101 (2007); 10.1063/1.2804011 Quantum treatment of the effects of dipole-dipole interactions in liquid nuclear magnetic resonanceIn order to study the eccentricity effects on the nuclear magnetic relaxation by intermolecular dipole--dipole interactions, we measured the relaxation times T, of the center and off-center 13C nuclei in neopentane QCH 3 1 •• To eliminate a competition between several relaxation machanisms, mainly with the protons, di-tbutylnitroxide free radicals were included with concentrations varying up to 5.6 X 10'0 paramagnetic centers X cm-3 . Under these conditions, the dominant relaxation mechanism for the resonating 13C nuclei spins arises from their interactions with the electronic spins of the free radicals. A difference of 15% between the relaxation times of the central 13C and of the off-center carbons is observed. These results are partiallY interpreted by using the spectral densities j ,!liJ) resulting from translational and rotational motions as established in our previous work. It is shown that pair correlation effects must also be taken into account to improve the fit with the experimental data.Recently we have extended the general model of Hwang and Freed to the case of polyatomic molecules in which

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6.6.1 Dihydronitroxide

Forrester¹

Nitroxide Radicals. Part 2

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Calculation of hyperfine coupling constants using second order double perturbation theory and the configuration interaction method

Cited by 14 publications

References 8 publications

Orientation of hyperfine tensors with respect to chemical bonds. Experimental and ab initio SCF + CI study in the nitroxide series

Orientation of hyperfine tensors with respect to chemical bonds. Experimental and ab initio SCF + CI study in the nitroxide series

Effects of eccentricity on nuclear magnetic relaxation by intermolecular dipole–dipole interactions: 13C relaxation of neopentane

6.6.1 Dihydronitroxide

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