Role of dynamical polarization of ligand-to-metal charge
transfer excitations in ab initio determination of effective
exchange parameters

J 2003

Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters

GELLE, Alain; Markéta MUNZAROVÁ; Marie-Bernadette LEPETIT a Francesc ILLAS

Základní údaje

Originální název

Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters

Autoři

GELLE, Alain; Markéta MUNZAROVÁ; Marie-Bernadette LEPETIT a Francesc ILLAS

Vydání

Physical Review B, USA, The American Physical Society, 2003, 0163-1829

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 3.070 v roce 2001

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/03:00009183

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Heisenberg coupling; ligand-to-metal charge transfer; DDCI; ab initio; effective exchange

Štítky

Ab initio, DDCI, effective exchange, Heisenberg coupling, ligand-to-metal charge transfer

Změněno: 24. 11. 2003 14:55, doc. Mgr. Markéta Munzarová, Dr. rer. nat.

Anotace

V originále

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 and/or many electrons per center.

Návaznosti

LN00A016, projekt VaV

Název: BIOMOLEKULÁRNÍ CENTRUM

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Biomolekulární centrum

Citovat

GELLE, Alain; Markéta MUNZAROVÁ; Marie-Bernadette LEPETIT a Francesc ILLAS. Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters. Physical Review B. USA: The American Physical Society, 2003, roč. 68, č. 12, s. 125103/1-7, 7 s. ISSN 0163-1829.

@article{490471,
   author = {Gelle, Alain and Munzarová, Markéta and Lepetit, MarieandBernadette and Illas, Francesc},
   article_location = {USA},
   article_number = {12},
   keywords = {Heisenberg coupling; ligand-to-metal charge transfer; DDCI; ab initio; effective exchange},
   language = {eng},
   issn = {0163-1829},
   journal = {Physical Review B},
   title = {Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters},
   volume = {68},
   year = {2003}
}

TY  - JOUR
ID  - 490471
AU  - Gelle, Alain - Munzarová, Markéta - Lepetit, Marie-Bernadette - Illas, Francesc
PY  - 2003
TI  - Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters
JF  - Physical Review B
VL  - 68
IS  - 12
SP  - 125103/1-7
EP  - 125103/1-7
PB  - The American Physical Society
SN  - 01631829
KW  - Heisenberg coupling
KW  - ligand-to-metal charge transfer
KW  - DDCI
KW  - ab initio
KW  - effective exchange
N2  - 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 and/or many electrons per center.
ER  -

GELLE, Alain; Markéta MUNZAROVÁ; Marie-Bernadette LEPETIT a Francesc ILLAS. Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters. \textit{Physical Review B}. USA: The American Physical Society, 2003, roč.~68, č.~12, s.~125103/1-7, 7 s. ISSN~0163-1829.

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