Computationally inexpensive interpretation of magnetic data for finite spin clusters
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Computationally inexpensive interpretation of magnetic data for finite spin clusters. / Thuesen, Christian Aagaard; Weihe, Høgni; Bendix, Jesper; Piligkos, Stergios; Mønsted, Ole.
I: Dalton Transactions (Print Edition), Bind 39, Nr. 20, 2010, s. 4882-5.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Computationally inexpensive interpretation of magnetic data for finite spin clusters
AU - Thuesen, Christian Aagaard
AU - Weihe, Høgni
AU - Bendix, Jesper
AU - Piligkos, Stergios
AU - Mønsted, Ole
PY - 2010
Y1 - 2010
N2 - We show that high-temperature expansion of the partition function is a computationally convenient tool to interpretation of magnetic properties of spin clusters wherein the spin centers are interacting via an isotropic Heisenberg exchange operator. High-temperature expansions up to order 12 are used to reproduce temperature dependent magnetic susceptibilities of a Cr(iii) tetramer, a decanuclear Fe(iii) wheel, a 3x3 grid arrangement of nine Mn(ii) ions, and a dodecanuclear Ni(ii) wheel. Excellent agreement with experiments as well as with results from computationally more elaborate methods is achieved.
AB - We show that high-temperature expansion of the partition function is a computationally convenient tool to interpretation of magnetic properties of spin clusters wherein the spin centers are interacting via an isotropic Heisenberg exchange operator. High-temperature expansions up to order 12 are used to reproduce temperature dependent magnetic susceptibilities of a Cr(iii) tetramer, a decanuclear Fe(iii) wheel, a 3x3 grid arrangement of nine Mn(ii) ions, and a dodecanuclear Ni(ii) wheel. Excellent agreement with experiments as well as with results from computationally more elaborate methods is achieved.
U2 - 10.1039/b925254a
DO - 10.1039/b925254a
M3 - Journal article
C2 - 20411201
VL - 39
SP - 4882
EP - 4885
JO - Acta chemica Scandinavica. Series A: Physical and inorganic chemistry
JF - Acta chemica Scandinavica. Series A: Physical and inorganic chemistry
SN - 1477-9226
IS - 20
ER -
ID: 20542970