Ground-state exchange energy of the Mn2 antiferromagnetic molecule

Rivoal, J. C.; Emampour, Jalal S.; Zeringue, K. J.; Vala, Martin

doi:10.1016/0009-2614(82)80283-2

Cited by 44 publications

(27 citation statements)

References 13 publications

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“…26 Most of the experimental data originate from matrix isolation studies. [31][32][33] Their results generally supported antiferromagnetic spin coupling, fix J value at ϳ−10 cm −1 and provided vibrational constants. Studies of the dimer in various cryogenic matrices were also performed using magnetic circular dichroism, absorption, fluorescence, and resonance Raman spectroscopy.…”

Section: Introductionmentioning

confidence: 77%

“…Since the measurements in the cryogenic matrices probed the states with the lowest spins, [29][30][31][32][33] we fit the D 0 differences for the S =0-4 states that obey the Heisenberg model to get Table V. Since the measurements in the cryogenic matrices probed the states with the lowest spins, [29][30][31][32][33] we fit the D 0 differences for the S =0-4 states that obey the Heisenberg model to get Table V.…”

Section: Spin Couplingmentioning

confidence: 99%

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Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach

Buchachenko

Chałasiński

Szczȩśniak

2010

The Journal of Chemical Physics

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A thorough ab initio study of the Mn(2) dimer in its lowest electronic states that correlate to the ground Mn((6)S)+Mn((6)S) dissociation limit is reported. Performance of multireference methods is examined in calculations of the fully spin-polarized S=5((11) summation operator(+) (u)) state against the recent accurate single-reference coupled cluster CCSD(T) results [A. A. Buchachenko, Chem. Phys. Lett. 459, 73 (2008)]. The detailed comparison reveals a serious disagreement between the multireference configuration interaction (MRCI) and related nonperturbative results on the one hand and the complete active space perturbation theory (CASPT) calculations on the other. A striking difference found in the CASPT results of the second and third orders indicates poor perturbation expansion convergence. It is shown that a similar problem has affected most of the previous calculations performed using CASPT2 and similar perturbative approximations. The composition of the active space in the reference multiconfigurational self-consistent field calculations, the core correlation contribution, and basis set saturation effects are also analyzed. The lower spin states, S=0-4, are investigated using the MRCI method. The results indicate a similar dispersion binding for all the spin states within the manifold related to the closed 4s shells, which appears to screen and suppress the spin coupling between the half-filled 3d atomic shells. On this premise, the full set of model potentials is built by combining the accurate reference CCSD(T) interaction potential for S=5 and the MRCI spin-exchange energies for the S<5 states. This approach leads to the value of 550 cm(-1) as a lower bound for the (1) summation (+) (g) ground-state dissociation energy. The spin-exchange energies themselves are found to comply with the simple Heisenberg model. The effective spin-coupling parameter J is estimated as -3.9 cm(-1), a value roughly 2.5 times smaller in magnitude than those measured in the inert gas cryogenic matrices. Compressing of the Mn(2) dimer in the matrix cage is suggested as the prime cause of this disagreement.

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Section: Introductionmentioning

confidence: 77%

Section: Spin Couplingmentioning

confidence: 99%

Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach

Buchachenko

Chałasiński

Szczȩśniak

2010

The Journal of Chemical Physics

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“…Experiments on Mn 2 molecules in matrices predict an antiferromagnetically coupled dimer. [6][7][8][9][10] Using an approximate Hartree-Fock calculation and an Heisenberg Model, Nesbet has predicted such an antiferromagnetic 1 ͚ g ϩ ground state almost 30 years ago. 11 Recent calculations based on density functional theory ͑DFT͒, however, predict a ferromagnetic ground state.…”

Section: Introductionmentioning

confidence: 99%

Magnetic coupling in neutral and charged Cr2, Mn2, and CrMn dimers

Desmarais

Reuse

Khanna

2000

The Journal of Chemical Physics

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Theoretical ab initio studies of neutral, cationic and anionic Cr 2 , Mn 2 , and CrMn dimers have been carried out to explore the progression of magnetic coupling with the number of electrons. It is shown that while Cr 2 and Cr 2 Ϫ have antiferromagnetically coupled atomic spins, Cr 2 ϩ has a ferromagnetic ground state closely followed by an antiferromagnetic state. On the other hand, all Mn 2 dimers are ferromagnetic, irrespective of the charge. The neutral CrMn is ferrimagnetic while the charged CrMn are antiferromagnetic. In all cases, the charged dimers are found to be more stable than the neutral ones. The results are compared with available calculations and experiments and the difficulties associated with theoretical description and the experimental interpretations are discussed.

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“…When a beam of manganese effusing from a knudsen cell is codeposited with rare gas onto a cold transparent surface with a metal:rare gas ratio lower than 10 -3preventing the observation of the absorption band attributed to Mn 3 [15]-in addition of the well characterised atom bands [17] and the Mn 2 bands [12] at least three other electronic transitions appear in the UV-visibte absorption range.…”

Section: Previous Workmentioning

confidence: 99%

Linear and circular dichroism detection of magnetic torque on matrix isolated small manganese clusters

Lignieres

d’Humières

Rivoal

1991

Z Phys D - Atoms, Molecules and Clusters

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Matrix isolated atoms and small manganese clusters have been isolated in krypton matrices at concentrations lower than 10-3. Absorption and polarized light measurements have been conducted simultaneously on these samples. Defined electronic transitions show distinct circular or linear dichroism signals only after the application of an external magnetic field. Clusters belonging to these bands have an axial structure with a plane of symmetry perpendicular to their magnetic moment. On the basis of previous ESR results we are concluding that three of the defined electronic transitions are due to Mn 5 cluster.

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Ground-state exchange energy of the Mn2 antiferromagnetic molecule

Cited by 44 publications

References 13 publications

Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach

Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach

Magnetic coupling in neutral and charged Cr2, Mn2, and CrMn dimers

Linear and circular dichroism detection of magnetic torque on matrix isolated small manganese clusters

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