Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

Harry Ramanantoanina; Mohammed Sahnoun; Andrea Barbiero; Marilena Ferbinteanu; Fanica Cimpoesu

doi:10.1039/c5cp02349a

Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02349a ◽

2015 ◽

Vol 17 (28) ◽

pp. 18547-18557 ◽

Cited By ~ 15

Author(s):

Harry Ramanantoanina ◽

Mohammed Sahnoun ◽

Andrea Barbiero ◽

Marilena Ferbinteanu ◽

Fanica Cimpoesu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ligand Field ◽

Functional Theory ◽

Spectral Profiles

Spectral profiles for f → d transitions in CaF2:Eu2+and SrCl2:Eu2+were simulated using LFDFT.

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An Average-of-Configuration Method for Using Kohn—Sham Density Functional Theory in Modeling Ligand-Field Theory.

ChemInform ◽

10.1002/chin.200340004 ◽

2003 ◽

Vol 34 (40) ◽

Author(s):

Christian Anthon ◽

Jesper Bendix ◽

Claus E. Schaeffer

Keyword(s):

Field Theory ◽

Density Functional Theory ◽

Density Functional ◽

Ligand Field ◽

Functional Theory ◽

Ligand Field Theory

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Elucidation of Ligand-Field Theory. Reformulation and Revival by Density Functional Theory

Structure and Bonding - Optical Spectra and Chemical Bonding in Transition Metal Complexes ◽

10.1007/b96904 ◽

2004 ◽

pp. 207-301 ◽

Cited By ~ 6

Author(s):

Christian Anthon ◽

Jesper Bendix ◽

Claus E. Schäffer

Keyword(s):

Field Theory ◽

Density Functional Theory ◽

Density Functional ◽

Ligand Field ◽

Functional Theory ◽

Ligand Field Theory ◽

Theory Reformulation

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Description of ligand field splitting in terms of density functional theory: Split levels of the lowest-lying subterms of the 4fn−16s2 (n=3–14) configurations in lanthanide monofluorides LnF (Ln=Pr–Yb)

The Journal of Chemical Physics ◽

10.1063/1.476276 ◽

1998 ◽

Vol 108 (20) ◽

pp. 8479-8484 ◽

Cited By ~ 12

Author(s):

J. Ren ◽

M.-H. Whangbo ◽

Dadi Dai ◽

Lemin Li

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ligand Field ◽

Functional Theory ◽

Field Splitting

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Description of ligand field splitting in terms of density functional theory: Calculations of the split levels of the 2F5/2 and 2F7/2 subterms in CeO and CeF under the weak field coupling scheme

The Journal of Chemical Physics ◽

10.1063/1.475747 ◽

1998 ◽

Vol 108 (9) ◽

pp. 3479-3488 ◽

Cited By ~ 12

Author(s):

Dadi Dai ◽

Lemin Li ◽

J. Ren ◽

M.-H. Whangbo

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Weak Field ◽

Coupling Scheme ◽

Ligand Field ◽

Functional Theory ◽

Field Splitting ◽

Field Coupling

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The electronic spectrum of AgCl2: Ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects

The Journal of Chemical Physics ◽

10.1063/1.2145879 ◽

2006 ◽

Vol 124 (3) ◽

pp. 034307 ◽

Cited By ~ 9

Author(s):

A. Ramírez-Solís ◽

R. Poteau ◽

J. P. Daudey

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Electronic Spectrum ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Ligand Field ◽

Spin Orbit ◽

Functional Theory

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Ligand field density functional theory for the prediction of future domestic lighting

Physical Chemistry Chemical Physics ◽

10.1039/c3cp55521f ◽

2014 ◽

Vol 16 (28) ◽

pp. 14625-14634 ◽

Cited By ~ 18

Author(s):

Harry Ramanantoanina ◽

Werner Urland ◽

Amador García-Fuente ◽

Fanica Cimpoesu ◽

Claude Daul

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Open Shell ◽

Theory Model ◽

Ligand Field ◽

Functional Theory ◽

Field Density

A ligand field density functional theory model for two-open-shell f and d electrons.

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Ligand field density functional theory calculation of the 4f2 → 4f15d1 transitions in the quantum cutter Cs2KYF6:Pr3+

Physical Chemistry Chemical Physics ◽

10.1039/c3cp51344k ◽

2013 ◽

Vol 15 (33) ◽

pp. 13902 ◽

Cited By ~ 38

Author(s):

Harry Ramanantoanina ◽

Werner Urland ◽

Fanica Cimpoesu ◽

Claude Daul

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Ligand Field ◽

Functional Theory ◽

Field Density ◽

Theory Calculation

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An Average-of-Configuration Method for Using Kohn−Sham Density Functional Theory in Modeling Ligand-Field Theory†

Inorganic Chemistry ◽

10.1021/ic0262233 ◽

2003 ◽

Vol 42 (13) ◽

pp. 4088-4097 ◽

Cited By ~ 17

Author(s):

Christian Anthon ◽

Jesper Bendix ◽

Claus E. Schäffer

Keyword(s):

Field Theory ◽

Density Functional Theory ◽

Density Functional ◽

Ligand Field ◽

Functional Theory ◽

Ligand Field Theory

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Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution

The Journal of Physical Chemistry B ◽

10.1021/jp0503718 ◽

2005 ◽

Vol 109 (24) ◽

pp. 12222-12226 ◽

Cited By ~ 5

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optical Spectrum ◽

Time Dependent ◽

Ligand Field ◽

Functional Theory ◽

Electron Repulsion ◽

Field Effects ◽

Dependent Density

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Density Functional Theory (DFT)-Based Bonding Analysis Correlates Ligand Field Strength with 99Ru Mössbauer Parameters of Ruthenium–Nitrosyl Complexes

Inorganic Chemistry ◽

10.1021/acs.inorgchem.9b02024 ◽

2019 ◽

Vol 58 (20) ◽

pp. 14024-14033 ◽

Cited By ~ 4

Author(s):

Masashi Kaneko ◽

Akane Kato ◽

Satoru Nakashima ◽

Yoshihiro Kitatsuji

Keyword(s):

Density Functional Theory ◽

Field Strength ◽

Density Functional ◽

Ligand Field ◽

Functional Theory ◽

Bonding Analysis ◽

Nitrosyl Complexes ◽

Ruthenium Nitrosyl ◽

Mössbauer Parameters

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