On the validity of the Hartree-Fock (HF) approximation in binuclear transition-metal complexes. HF instabilities as a function of the magnitude of the electron-electron interaction

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/16/14/002 ◽

1983 ◽

Vol 16 (14) ◽

pp. L397-L403 ◽

Author(s):

M C Bohm

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Electron Interaction ◽

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Electronic structure of tetracoordinate transition-metal complexes. 5. Comparative theoretical ab initio/Hartree-Fock-Slater and ultraviolet-photoelectron spectroscopic studies of building blocks for low-dimensional conductors. Dibenzo[b,i][1,4,8,11]tetraazacyclotetradecine complexes of nickel(II) and palladium(II)

Inorganic Chemistry ◽

10.1021/ic00039a031 ◽

1992 ◽

Vol 31 (13) ◽

pp. 2835-2842 ◽

Author(s):

Maurizio Casarin ◽

Enrico Ciliberto ◽

Santo Di Bella ◽

Antonino Gulino ◽

Ignazio Fragala ◽

...

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Building Blocks ◽

Spectroscopic Studies ◽

Hartree Fock ◽

Low Dimensional

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How well does the Hartree–Fock model predict equilibrium geometries of transition metal complexes? Large‐scale LCAO–SCF studies on ferrocene and decamethylferrocene

The Journal of Chemical Physics ◽

10.1063/1.444053 ◽

1982 ◽

Vol 77 (4) ◽

pp. 2002-2009 ◽

Author(s):

H. P. Lüthi ◽

J. H. Ammeter ◽

J. Almlöf ◽

K. Faegri

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Large Scale ◽

Hartree Fock ◽

Equilibrium Geometries

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Evaluation of the LCAO Hartree-Fock-Slater method: Applications to transition-metal complexes

International Journal of Quantum Chemistry ◽

10.1002/qua.560140814 ◽

2009 ◽

Vol 14 (S12) ◽

pp. 169-190 ◽

Author(s):

E. J. Baerends ◽

P. Ros

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

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Theory of Transition-Metal Complexes: Unrestricted Hartree-Fock Molecular-Orbital Method and Its Application to KNiF3

Physical Review ◽

10.1103/physrev.176.688 ◽

1968 ◽

Vol 176 (2) ◽

pp. 688-707 ◽

Author(s):

D. E. Ellis ◽

A. J. Freeman ◽

P. Ros

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Molecular Orbital ◽

Transition Metal Complexes ◽

Orbital Method ◽

Molecular Orbital Method ◽

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ChemInform Abstract: Electronic Structure of Tetracoordinate Transition-Metal Complexes. Part 2. Comparative Theoretical ab initio/Hartree-Fock-Slater and UV-Photoelectron Spectroscopic Studies of Building Blocks for Low-Dimensional Conductors: Glyoximate

10.1002/chin.198908059 ◽

1989 ◽

Vol 20 (8) ◽

Author(s):

S. DI BELLA ◽

M. CASARIN ◽

I. FRAGALA ◽

G. GRANOZZI ◽

T. J. MARKS

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Building Blocks ◽

Spectroscopic Studies ◽

Hartree Fock ◽

Low Dimensional

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Binding Energy of Transition-Metal Complexes with Large π-Conjugate Systems. Density Functional Theory vs Post-Hartree−Fock Methods

The Journal of Physical Chemistry A ◽

10.1021/jp0708648 ◽

2007 ◽

Vol 111 (30) ◽

pp. 7124-7132 ◽

Author(s):

Atsushi Ikeda ◽

Yoshihide Nakao ◽

Hirofumi Sato ◽

Shigeyoshi Sakaki

Keyword(s):

Density Functional Theory ◽

Binding Energy ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Density Functional ◽

Functional Theory ◽

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The role of range-separated Hartree–Fock exchange in the calculation of magnetic exchange couplings in transition metal complexes

The Journal of Chemical Physics ◽

10.1063/1.3531696 ◽

2011 ◽

Vol 134 (3) ◽

pp. 034108 ◽

Author(s):

Jordan J. Phillips ◽

Juan E. Peralta

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Magnetic Exchange ◽

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Electronic structure of tetracoordinate transition-metal complexes. 2. Comparative theoretical ab initio/Hartree-Fock-Slater and UV-photoelectron spectroscopic studies of building blocks for low-dimensional conductors: glyoximate complexes of palladium(II) and platinum(II)

Inorganic Chemistry ◽

10.1021/ic00295a020 ◽

1988 ◽

Vol 27 (22) ◽

pp. 3993-4002 ◽

Author(s):

Santo Di Bella ◽

Maurizio Casarin ◽

Ignazio Fragala ◽

Gaetano Granozzi ◽

Tobin J. Marks

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Building Blocks ◽

Spectroscopic Studies ◽

Hartree Fock ◽

Low Dimensional

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Calculation of the Fermi contact term in some transition metal complexes from unrestricted Hartree—Fock molecular orbitals

Chemical Physics Letters ◽

10.1016/0009-2614(73)80125-3 ◽

1973 ◽

Vol 21 (2) ◽

pp. 230-232 ◽

Author(s):

G. de Brouckère ◽

N.J. Trappeniers ◽

C.A. Ten Seldam

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Molecular Orbitals ◽

Contact Term ◽

Hartree Fock ◽

Fermi Contact ◽

Fermi Contact Term

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Mechanochemical changes on cyclometalated Ir(iii) acyclic carbene complexes – design and tuning of luminescent mechanochromic transition metal complexes

Inorganic Chemistry Frontiers ◽

10.1039/c9qi01278h ◽

2020 ◽

Vol 7 (3) ◽

pp. 786-794 ◽

Author(s):

Jingqi Han ◽

Kin-Man Tang ◽

Shun-Cheung Cheng ◽

Chi-On Ng ◽

Yuen-Kiu Chun ◽

...

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Carbene Complexes ◽

A new class of luminescent cyclometalated Ir(iii) complexes with readily tunable mechanochromic properties derived from the mechanically induced trans-to-cis isomerization have been developed.

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