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Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F03%3A00009183%21RIV08-MSM-14310___
rdf:type
n6:Vysledek skos:Concept
dcterms:description
The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits us to suggest a variant of the difference dedicated configuration interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits us to suggest a variant of the difference dedicated configuration interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits us to suggest a variant of the difference dedicated configuration interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers
dcterms:title
Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters
skos:prefLabel
Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters
skos:notation
RIV/00216224:14310/03:00009183!RIV08-MSM-14310___
n4:strany
125103/1-7
n4:aktivita
n14:P
n4:aktivity
P(LN00A016)
n4:cisloPeriodika
12
n4:dodaniDat
n17:2008
n4:domaciTvurceVysledku
n10:1962604
n4:druhVysledku
n9:J
n4:duvernostUdaju
n7:S
n4:entitaPredkladatele
n11:predkladatel
n4:idSjednocenehoVysledku
625877
n4:idVysledku
RIV/00216224:14310/03:00009183
n4:jazykVysledku
n16:eng
n4:klicovaSlova
Heisenberg coupling; ligand-to-metal charge transfer; DDCI; ab initio; effective exchange
n4:klicoveSlovo
n12:ab%20initio n12:DDCI n12:ligand-to-metal%20charge%20transfer n12:Heisenberg%20coupling n12:effective%20exchange
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[D3C898BEF98C]
n4:nazevZdroje
Physical Review B
n4:obor
n5:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
4
n4:projekt
n13:LN00A016
n4:rokUplatneniVysledku
n17:2003
n4:svazekPeriodika
68
n4:tvurceVysledku
Lepetit, Marie-Bernadette Gelle, Alain Munzarová, Markéta Illas, Francesc
s:issn
0163-1829
s:numberOfPages
7
n18:organizacniJednotka
14310