Difficulties in the calculation of electron spin resonance parameters using density functional methods

Suter, H. U.; Pless, V.; Ernzerhof, Matthias; Engels, Bernd

doi:10.1016/0009-2614(94)01180-x

Cited by 44 publications

(39 citation statements)

References 29 publications

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“…However, mostly small systems have been studied hitherto [6][7][8][9]. In line with the findings by Gauld, Eriksson and Radom [7] we have shown that the three-parameter hybrid exchange functional with HF (Hartree-Fock) suggested by Becke [10] using the correlation functional by Lee, Yang and Parr [11], B3LYP, is a useful method for the calculation of hyperfine coupling constants of large systems [12].…”

Section: Introductionsupporting

confidence: 63%

Application of quantum-chemical methods including density functional theory for the interpretation of isotropic hyperfine data. The example of azulenebenzoquinone

et al. 1997

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The radical anion of aceneazulenedione in which a benzoquinone is fused to ah azulene moiety was generated by electrolysis and by reduction with the alkali metals in ethereal solvents. The hypenŸ data could not be reproduced by standard Hª calculations whieh usually give reliable predictions for the spin distribution in radical ions such as azulene quinones anda variety of extended n systems. However, PPP and, preferably, ab initio geometry optimisations followed by single-point calculations of the Fermi contact interaction with density functional theory, led to a straightforward assignment of the hyperf'me coupling constants.

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Section: Introductionsupporting

confidence: 63%

Application of quantum-chemical methods including density functional theory for the interpretation of isotropic hyperfine data. The example of azulenebenzoquinone

et al. 1997

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“…A number of previous theoretical calculations have been performed on the hyperfine structure of H 2 CN. A selected few recent studies include density functional calculations of Ishii et al 19 MRD-CI calculations of Suter et al, 23 and CIS and CISD calculations of Chipman et al 13 Table VI shows that except for the H atom, the CCSD and CCSD͑T͒ results obtained by using the Chipman basis set are within Ϯ1-2 G of experiment. The DZP and Chipman basis set results are comparable for C and N atoms.…”

Section: E H 2 Cn Radicalmentioning

confidence: 95%

Hyperfine coupling constants of organic radicals

Perera

Salemi

Bartlett

1997

The Journal of Chemical Physics

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The isotropic hyperfine coupling constants of several organic radicals including CH 3 , CH 2 , CH 2 Ϫ , C 2 H 5 , C 2 H 3 , H 2 CN, C 6 H 7 , and C 3 H 5 are calculated analytically using the coupled cluster ͑CC͒ ''relaxed density'' matrix approach. We employ three different commonly used basis sets with CCSD and CCSD͑T͒ in order to calibrate expected accuracy. The Chipman basis set combined with the CCSD͑T͒ method performs best for carbon isotropic hyperfine coupling constants with a mean absolute deviation within 8% compared to experiment. The corresponding mean absolute deviation for hydrogen isotropic hyperfine coupling constants from experiment is 12%. We show that the UHF, ROHF, and quasi ͑QRHF͒ reference function CCSD spin densities are effectively numerically equivalent in the notorious case of the allyl radical.

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“…DFT was taken since it is known to describe reaction paths [16][17][18] and other properties astonishingly well [19,20], if hybrid functionals are employed [21,22]. To reduce the computational efforts a small-core relativistic 20 valence electron pseudopotential [23] was used for the Cd adsorbate.…”

Section: Fig 3cmentioning

confidence: 99%

Model computations for Cd adsorption on the (001) surface of CdTe

Patrakov

Fink

et al. 2007

Phys. Status Solidi (c)

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It is investigated whether cluster models can be used to describe the (001) CdTe (2×1) reconstructed surface and adsorption of Cd atoms on three different sites upon it. Surface structures and the cadmium binding energies are evaluated for clusters of different size and by slab calculations. While the structure of the pure surface depends only weakly on the surface model, a proper structure of the most stable adsorption site requires inclusion of at least the fourth next neighbor to the adsorbed Cd atom. Prediction of the structure of less bound adsorption sites is shown to be also possible with cluster models but in this case particular care has to be spent to avoid asymmetric distortions or non-realistic geometries due to border effects of the cluster. The binding energy of a Cd atom on the (001) CdTe (2×1) surface is predicted to be 1.9-2.1 eV. The motion of a Cd atom in (100)-direction (along Te-Te dimer rows) is unlikely as it requires about all of the binding energy. Adsorption of a Cd atom between two Te-dimer rows probably leads to a reconstruction of the dimer structure.

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Difficulties in the calculation of electron spin resonance parameters using density functional methods

Abstract: Density functional theory is applied to the calculation ofthe isotropic byperfine coupJing constants in some small molecules.

Cited by 44 publications

References 29 publications

Application of quantum-chemical methods including density functional theory for the interpretation of isotropic hyperfine data. The example of azulenebenzoquinone

Application of quantum-chemical methods including density functional theory for the interpretation of isotropic hyperfine data. The example of azulenebenzoquinone

Hyperfine coupling constants of organic radicals

Model computations for Cd adsorption on the (001) surface of CdTe

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