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Heisenberg Exchange in Dinuclear Manganese Complexes:  A Density Functional Theory Study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
2006 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 2, no 4, 981-989 p.Article in journal (Refereed) Published
Abstract [en]

This work presents a systematic investigation of the performance of broken symmetry density functional theory for the evaluation of Heisenberg exchange constants. We study dinuclear MnIV-MnIV complexes with bis(μ-oxo), bis(μ-oxo)(μ-carboxylato), and tris(μ-oxo) cores for this purpose, as these are of fundamental biological interest as well as being potential precursors for molecular magnets based on manganese complexes, the so-called Mn12 magnets. The obtained results indicate that quantitative agreement with available experimental data for the Heisenberg exchange constants can be achieved for most of the investigated complexes but also that there are significant failures for some compounds. We evaluate factors influencing the accuracy of obtained results and examine effects of different mappings between broken symmetry and Heisenberg Hamiltonian states in an attempt to formulate a reliable recipe for the evaluation of magnetic coupling in these complexes. An assessment of the bonding situation in the molecular system under investigation is found crucial in choosing the appropriate scheme for evaluation of the Heisenberg exchange constants.

Place, publisher, year, edition, pages
2006. Vol. 2, no 4, 981-989 p.
Keyword [en]
TRANSITION-METAL-COMPLEXES, BROKEN SYMMETRY APPROACH, CRYSTAL-STRUCTURE, ELECTRONIC-STRUCTURE, MAGNETIC-PROPERTIES, DFT CALCULATIONS, BASIS-SETS, CLUSTERS, DIMERS, RELEVANCE
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-6668DOI: 10.1021/ct050325bISI: 000238926400010Scopus ID: 2-s2.0-33846233085OAI: oai:DiVA.org:kth-6668DiVA: diva2:11441
Note
QC 20100916Available from: 2006-12-19 Created: 2006-12-19 Last updated: 2010-09-16Bibliographically approved
In thesis
1. Fock Matrix Construction for Large Systems
Open this publication in new window or tab >>Fock Matrix Construction for Large Systems
2006 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

This licentiate thesis deals with quantum chemistry methods for large systems. In particular, the thesis focuses on the efficient construction of the Coulomb and exchange matrices which are important parts of the Fock matrix in Hartree--Fock calculations.The methods described are also applicable in Kohn--Sham Density FunctionalTheory calculations, where the Coulomb and exchange matrices areparts of the Kohn--Sham matrix. Screening techniques for reducing the computational complexity of bot Coulomb and exchange computations are discussed, as well as the fast multipole method, used for efficient computation of the Coulomb matrix.

The thesis also discusses how sparsity in the matrices occurring in Hartree--Fock and Kohn--Sham Density Functional Theory calculations can be used to achieve more efficient storage of matrices as well as more efficient operations on them.

As an example of a possible type of application, the thesis includes a theoretical study of Heisenberg exchange constants, using unrestricted Kohn--Sham Density Functional Theory calculations.

Place, publisher, year, edition, pages
Stockholm: KTH, 2006. viii, 28 p.
Keyword
quantum chemistry
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4247 (URN)978-91-7178-535-0 (ISBN)
Presentation
2006-12-15, FD41, Albanova, Roslagstullsbacken 21, Stockholm, 11:15
Opponent
Supervisors
Note
QC 20101123Available from: 2006-12-19 Created: 2006-12-19 Last updated: 2010-11-23Bibliographically approved

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Ågren, Hans

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