Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

2007 ◽  
Vol 28 (16) ◽  
pp. 2559-2568 ◽  
Author(s):  
Ángel J. Pérez-Jiménez ◽  
José M. Pérez-Jordá ◽  
Ibério de P. R. Moreira ◽  
Francesc Illas
Keyword(s):  
Magnetic Coupling ◽  
Coupling Constants

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

2015 ◽  
Vol 142 (2) ◽  
pp. 024318 ◽  
Author(s):  
Daeheum Cho ◽  
Kyoung Chul Ko ◽  
Yasuhiro Ikabata ◽  
Kazufumi Wakayama ◽  
Takeshi Yoshikawa ◽  
...  
Keyword(s):  
Magnetic Coupling ◽  
Coupling Constants ◽  
Hartree Fock ◽  
Exact Exchange

scholarly journals Strong coupling constants of doubly heavy baryons with vector mesons in QCD

2020 ◽  
Vol 80 (10) ◽  
Author(s):  
T. M. Aliev ◽  
K. Şimşek
Keyword(s):  
Experimental Data ◽  
Strong Coupling ◽  
Light Cone ◽  
Particle Distribution ◽  
Sum Rules ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Vector Mesons ◽  
Heavy Baryons ◽  
Light Vector

AbstractUsing the most general form of the interpolating current for baryons, the strong electric and magnetic coupling constants of light vector mesons $$ \rho $$ ρ and $$ K^* $$ K ∗ with doubly heavy baryons are computed within the light-cone sum rules. We consider 2- and 3-particle distribution amplitudes of the aforementioned vector mesons. The obtained results can be useful in the analysis of experimental data on the properties of doubly heavy baryons conducted at LHC.

Energies, radial expectation values, hyperfine structures of the ground state and highly excited states for C and O2+

2020 ◽  
Vol 34 (20) ◽  
pp. 2050197
Author(s):  
Chao Chen
Keyword(s):  
Excited States ◽  
Ground State ◽  
Magnetic Coupling ◽  
Wave Functions ◽  
Coupling Constants ◽  
Future Research ◽  
Expectation Values ◽  
Radiative Transitions ◽  
Experimental Values ◽  
Hyperfine Structures

The Rayleigh–Ritz variational method with multiconfiguration interaction wave functions is used to calculate energies, radiative transitions and radial expectation values of the [Formula: see text] [Formula: see text] ground state and the [Formula: see text], [Formula: see text], [Formula: see text] highly excited states of C and [Formula: see text]. Hyperfine structure parameters and magnetic coupling constants of these states are also calculated in this work. The present calculations agree well with theoretical and experimental values available in the literature. Other data not reported in the literature are expected to offer valuable benchmarks for future research.

Structure and magnetic properties of monophenylphosphinate bridged chain polymers of manganese(II), [MnL2(HPhPO2)2]x (where L = HPhPO2H, CH3CONH2, H2O, HCONH(CH3), and C5H5N)

1992 ◽  
Vol 70 (3) ◽  
pp. 732-741 ◽  
Author(s):  
Jing-Long Du ◽  
Steven J. Rettig ◽  
Robert C. Thompson ◽  
James Trotter ◽  
Peter Betz ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Heavy Atom ◽  
Indirect Evidence ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Space Group ◽  
Linear Chains ◽  
Pyridine Complex ◽  
Square Planar ◽  
Neutral Ligands

Crystals of Mn(CH3CONH2)2(HPhPO2)2 are monoclinic, a = 5.668(2), b = 7.500(2), c = 23.104(2) Å, β = 95.52(2)°, Z = 2, space group P21/c, and those of Mn(HPhPO2H)2(HPhPO2)2 are monoclinic, a = 23.281(1), b = 5.508(2), c = 20.5489(6) Å, β = 90.424(4)°, Z = 4, space group C2/c. The structures were solved by heavy-atom methods and were refined by full-matrix least-squares procedures to R = 0.028 and 0.035 for 2081 and 2117 reflections with I ≥ 3σ(I), respectively. Both compounds have structures consisting of polymeric chains propagating along the crystallographic b axis; two phosphinate ligands bridge adjacent manganese atoms forming square planar MO4 units, and six coordination about the metal is achieved by axially O-bonded neutral ligands. Indirect evidence supports similar structures for the other complexes studied here. The complexes are antiferromagnetic and the magnetic susceptibilities have been analyzed according to two Heisenberg models for linear chains. The exchange coupling constants range from −0.30 cm−1 for the acetamide complex to −0.06 cm−1 for the pyridine complex. Magnetostructural correlations involving these complexes and the previously studied Mn(HCONH2)2(HPhPO2)2, reveal that the magnitude of the magnetic coupling is enhanced by symmetrically bridging O—P—O units and short Mn–O–P–O–Mn pathways for exchange. Keywords: polymeric manganese monophenylphosphinates, crystal structures, magnetic properties.

MAGNETIC COUPLING CONSTANTS AND SPIN DENSITY DISTRIBUTIONS FOR CYANO-BRIDGED Gd(III)-Fe(III) AND Gd(III)-Cr(III) COMPOUNDS: BROKEN-SYMMETRY AND DENSITY FUNCTIONAL THEORY CALCULATIONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2538-2543 ◽  
Author(s):  
YI QUAN ZHANG ◽  
CHENG LIN LUO ◽  
ZHI YU
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Spin Polarization ◽  
Density Functional ◽  
Population Analysis ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Broken Symmetry ◽  
Functional Theory ◽  
Density Distributions

Magnetic coupling constants J for the complete structures of [ Gd(capro) 2( H 2 O )4 Cr(CN) 6]• H 2 O (capro represents caprolactam) (a) and trans-[ Fe(CN) 4(μ- CN )2 Gd ( H 2 O )4 (bpy) ]•4 H 2 O •1.5 bpy (b) have been calculated using hybrid density functional theory (DFT) B3LYP combined with a modified broken symmetry approach (BS). The calculated J value of -0.24 cm-1 for a is very close to the experimental -0.33 cm-1. They both show the antiferromagnetic interaction between Gd(III) and Cr(III) . For b, although the sign of the calculated J value of 4.24 cm-1 is different from that of the experimental -0.38 cm-1, the two values both show the weak magnetic coupling interaction between Gd(III) and Fe(III) . The spin density distributions are discussed on the basis of Mulliken population analysis. For complexes a and b, both transition metal ( Fe(III) or Cr(III) ) and rare earth Gd(III) display a spin polarization effect on the surrounding atoms, where a counteraction of the opposite polarization effects leads to a low spin density on the bridging ligand C1N1 . For the compounds Gd(III) - Cr(III) (a) and Gd(III) - Fe(III) (b) in the HS states, Cr(III) has stronger spin polarization influence on the bridging atoms than Fe(III) even causing the positive spin population on the bridging atom N1 .

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