J. Chem. Theory Comput. 2010, 6, 977
977
Erratum Rigorous Extraction of the Anisotropic Multispin Hamiltonian in Bimetallic Complexes from the Exact Electronic Hamiltonian. [J. Chem. Theory Comput. 6, 55–65 (2010)]. By Re´mi Maurice,* Nathalie Guihe´ry, Roland Bastardis, and Coen de Graaf.
[2/(3)](Ea - Eab) in the published version, are equal to [1/(3)](2Ea -Eab). • The matrix elements 〈1, -1|Hmod|1, 1〉 and 〈1, 1|Hmod|1, -1〉, that were reported as -Ea - Eab in the published version, are equal to -Ea + Eab.
Table 4. Two typographical errors are worth noting: • The matrix elements 〈2, -2|Hmod|0, 0〉, 〈2, 2|Hmod|0, 0〉, 〈0, 0|Hmod|2, -2〉, and 〈0, 0|Hmod|2, 2〉, that were reported as
The entire corrected version of the matrix is presented. All results and exploitations reported in the article used the correct expressions.
Table 4. Matrix Elements of the Model Hamiltonian for Bimetallic Ni(II) Complexes with Magnetic Anisotropy in the Coupled |S, MS〉 Basis |S, MS〉 〈2, 〈2, 〈2, 〈2, 〈2, 〈1, 〈1, 〈1, 〈0,
-2| -1| 0| 1| 2| -1| 0| 1| 0|
〈2, 〈2, 〈2, 〈2, 〈2, 〈1, 〈1, 〈1, 〈0,
-2| -1| 0| 1| 2| -1| 0| 1| 0|
|2, -2〉
|2, -1〉
|2, 0〉
|2, 1〉
|2, 2〉
J + (2/3)(Da + Dab) 0 [(2/3)](Ea + Eab) 0 0 0 0 0 [1/(3)](2Ea - Eab) |1, -1〉 0 0 0 0 0 - J - (1/3)(Da - Dab) 0 - Ea + Eab 0
0 J - (1/3)(Da + Dab) 0 Ea + Eab 0 0 0 0 0 |1, 0〉 0 0 0 0 0 0 - J + (2/3)(Da - Dab) 0 0
[(2/3)](Ea + Eab) 0 J - (2/3)(Da + Dab) 0 [(2/3)](Ea + Eab) 0 0 0 [(2)/3](2Da - Dab) |1, 1〉 0 0 0 0 0 - Ea + Eab 0 - J - (1/3)(Da - Dab) 0
0 Ea + Eab 0 J - (1/3)(Da + Dab) 0 0 0 0 0 |0, 0〉 [1/(3)](2Ea - Eab) 0 [(2)/3](2Da - Dab) 0 [1/(3)](2Ea - Eab) 0 0 0 -2J
0 0 [(2/3)](Ea + Eab) 0 J + (2/3)(Da + Dab) 0 0 0 [1/(3)](2Ea - Eab)
CT100053G 10.1021/ct100053g Published on Web 02/16/2010
2010 American Chemical Society Published on Web 02/16/2010
