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Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
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10.1063/1.4739763
/content/aip/journal/jcp/137/6/10.1063/1.4739763
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4739763

Figures

Image of FIG. 1.
FIG. 1.

Orientation of the main magnetic axis Z (dashed line) in the ground Kramers doublet of the DyZn3 complex with respect to the molecular frame. Color scheme: Dy-violet, Zn-green, O-red, N-blue, C-grey. Hydrogens were omitted for clarity.

Image of FIG. 2.
FIG. 2.

Orientation of the main magnetic axis Z (dashed line) in the ground Kramers doublet of the Dy(H2DABPH)2]3+ complex58 with respect to the molecular frame. Color scheme: Dy-violet, O-red, N-blue, C-grey. Hydrogens were omitted for clarity.

Image of FIG. 3.
FIG. 3.

Orientation of the main magnetic axes X, Y, and Z (dashed lines) in the ground Kramers doublet of the Yb(III) complex59 with respect to the molecular frame. Color scheme: Yb-sea green, O-red, N-blue, C-grey, H-white. Distant hydrogens of the ligand were omitted for clarity.

Image of FIG. 4.
FIG. 4.

Zero-field splitting of the energy levels belonging to the pseudospin .

Image of FIG. 5.
FIG. 5.

Two views on the molecular structure of the Ni(II) complex.62 Molecular coordinate axes (x, y, z) are shown by black arrows. The ab initio calculated main magnetic axes (X m , Y m , Z m ) are shown by green arrows and main anisotropy axes (X a , Y a , Z a ) by purple arrows. Color scheme: turquoise Ni2 +; red O; blue N; grey C; white H.

Image of FIG. 6.
FIG. 6.

Ab initio calculated multiplets of the U4 + fragment of UO2, corresponding to the 3H4 atomic multiplet for the undistorted lattice (column A in Table VI).

Image of FIG. 7.
FIG. 7.

Orientations of the main magnetic axes (X m , Y m , Z m ) and the main anisotropy axes (X a , Y a , Z a ) with respect to the unit cell of the distorted UO2 of 2k-type (a) and 3k-type (b).

Image of FIG. 8.
FIG. 8.

Orientation of the main magnetic axes (X m , Y m , Z m ) (dashed line) of the ground quartet (pseudospin = 3/2) of the Tpt-Bu, MeCoCl complex with respect to the molecular frame shown from a side (a) and along the threefold axis (b). Color scheme: Co-cyan, N-blue, C-grey, B-pink. Hydrogens were omitted for clarity.

Image of FIG. 9.
FIG. 9.

Structure of the calculated Dy(III) fragment of the [Dy(H2DABPH)2]3+ complex within the computational approximation A. Color scheme: Dy-violet, O-red, N-blue, C-grey, H-white.

Image of FIG. 10.
FIG. 10.

Structure of the calculated Yb(III) fragment within the computational approximation A. Color scheme: Yb-sea green, O-red, C-grey, H-white. Distant hydrogens of the ligand were omitted for clarity.

Tables

Generic image for table
Table I.

Energies of the lowest spin-free states originating from the 6H multiplet and the energies of the lowest Kramers doublets of the DyZn3 complex.

Generic image for table
Table II.

Energies of the lowest spin-free states originating from the 6H multiplet and the energies of the lowest Kramers doublets of the [Dy(H2DABPH)2]3+ complex,58 obtained in two computational approximations (A and B).

Generic image for table
Table III.

Energies of the lowest spin-free states originating from the 2F atomic multiplet and the energies of the lowest Kramers doublets of the studied Yb(III) complex,59 obtained in two computational approximations (A and B).

Generic image for table
Table IV.

Energies of molecular terms and multiplets (E <20 000 cm−1) of the Ni(II) complex.

Generic image for table
Table V.

Main magnetic and anisotropy axes of the Ni(II) complex.

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Table VI.

Energies of the lowest spin orbit states originating from the 3H4 multiplet of the U4 + ion in UO2 complex for undistorted structure (A) and two different distortion types: 2k-type (B) and 3k-type (C) (in cm−1).

Generic image for table
Table VII.

Tensorial decomposition of Zeeman and ZFS pseudospin Hamiltonians.

Generic image for table
Table VIII.

Energies of the lowest spin-free states and the energies of the lowest spin-orbit Kramers doublets of the Tpt-Bu, MeCoCl complex.

Generic image for table
Table IX.

Main values and main axes of the g and D tensors of the Tpt-Bu, MeCoCl complex.

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Table X.

Calculated parameters of 3rd rank Zeeman tensor, and (Eq. (41)) for the Tpt-Bu, MeCoCl complex.

Generic image for table
Table XI.

Proportionality coefficients between the present ITO and the Stevens operators (Eq. (C1)).

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/content/aip/journal/jcp/137/6/10.1063/1.4739763
2012-08-13
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/6/10.1063/1.4739763
10.1063/1.4739763
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