Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2

doi:10.3390/ijms1030028

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Int. J. Mol. Sci. 2000, 1(3), 28-38; doi:10.3390/ijms1030028

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Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li₂CuO₂

C. De Graaf* , I. de P. R. Moreira and F. Illas

Dept. de Química Física i Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, C/ Martí i Franquès 1, 08028 Barcelona, Spain

* Author to whom correspondence should be addressed.

Received: 5 July 2000 / Accepted: 21 August 2000 / Published: 23 August 2000

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Abstract: State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li₂CuO₂ in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic coupling constants is investigated from first principles embedded cluster calculations. The convergence of the results is carefully tested for the cluster size. In contrast to the earlier findings, it is predicted that J₂ is only ~15% of J1. In particular, it is shown that a large J₂ appears when the Li⁺ ions are not explicitly included in the calculation.

Keywords: magnetic interactions; cluster model approach; difference dedicated CI; CASPT2; Li2CuO2

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MDPI and ACS Style

De Graaf, C.; Moreira, I.P.R.; Illas, F. Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li₂CuO₂. Int. J. Mol. Sci. 2000, 1, 28-38.

AMA Style

De Graaf C, Moreira IPR, Illas F. Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li₂CuO₂. International Journal of Molecular Sciences. 2000; 1(3):28-38.

Chicago/Turabian Style

De Graaf, C.; Moreira, I. P.R.; Illas, F. 2000. "Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li₂CuO₂." Int. J. Mol. Sci. 1, no. 3: 28-38.

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