Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
Abstract
:1. Introduction
2. Computational strategy
3. Methods
4. Results and Discussion
A. Accurate Determination of J1 and J2
Material | CASSCF | CASPT2 | DDCI3 | |||
model | J1 | J2 | J1 | J2 | J1 | J2 |
Cu3O8 | 3.5 | -1.5 | 11.6 | -8.1 | 10.6 | -8.8 |
Cu3O8Li6 | 3.8 | -0.2 | 13.1 | -1.8 | 12.2 | -1.7 |
Cu2O6 | 3.5 | – | 11.1 | – | 13.4 | – |
Cu2O6Li4 | 3.8 | – | 12.7 | – | 15.4 | – |
Cu2O8 | – | -1.3 | – | -7.9 | – | -10.8 |
Cu2O8Li6 | – | -0.3 | – | -2.3 | – | -2.3 |
B. Basis Set and Cluster Size Check
CASSCF | CASPT2 | |
Basis A | 3.8 | 12.7 |
Basis B | 3.8 | 13.0 |
Basis C | 4.0 | 13.7 |
Basis D | 3.9 | 13.0 |
Basis E | 3.8 | 12.7 |
cluster | CASSCF | CASPT2 | ||
J1 | J2 | J1 | J2 | |
Cu2O6 | 3.5 | – | 11.4 | – |
Cu2O6Li4 | 3.9 | – | 13.0 | – |
Cu2O6Li20 | 4.1 | – | 13.2 | – |
Cu2O6Li20O16 | 4.1 | – | 13.5 | – |
Cu3O8 | 3.5 | -1.5 | 11.9 | -8.5 |
Cu3O8Li6 | 3.8 | -0.3 | 13.2 | -1.9 |
Cu3O8Li10 | 3.9 | -0.2 | 13.3 | -1.9 |
Cu3O8Li26 | 4.2 | -0.3 | 14.4 | -2.3 |
Cu3O8Li26O12 | 4.1 | -0.3 | 14.1 | -2.2 |
C. Magnetic Moments
5. Summary
Acknowldgements
References and Notes
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De Graaf, C.; Moreira, I.D.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. https://doi.org/10.3390/ijms1030028
De Graaf C, Moreira IDPR, 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. https://doi.org/10.3390/ijms1030028
Chicago/Turabian StyleDe Graaf, C., I. De P. R. Moreira, and F. Illas. 2000. "Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2" International Journal of Molecular Sciences 1, no. 3: 28-38. https://doi.org/10.3390/ijms1030028