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

Relation between Magnetic, Spectroscopic and Structural Properties of Binuclear Copper(II) Complexes of Pentadentate Schiff-base Ligand, Semi-empirical and ab-initio Calculations

2003 ◽  
Vol 58 (5-6) ◽  
pp. 363-372 ◽  
Author(s):  
Y. Elerman ◽  
H. Kara ◽  
A. Elmali
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
X Ray Diffraction ◽  
Hartree Fock ◽  
Ligand Orbital ◽  
Rhf Calculations ◽  
The Difference ◽  
Semi Empirical

The synthesis and characterization of [Cu2(L1)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino) propan-2-ol) 1 and of [Cu2(L2)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino) propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L1)(3,5 prz)] complex was determined by x-ray diffraction. The magnetochemical characteristics of these compounds were determined by temperaturedependent magnetic susceptibility measurements, revealing their antiferromagnetic coupling. The superexchange coupling constants are 210 cm−1 for 1 and 440 cm−1 for 2. The difference in the magnitude of the coupling constants was explained by the metal-ligand orbital overlaps and confirmed by ab-initio restricted Hartree-Fock (RHF) calculations. In order to determine the nature of the frontier orbitals, Extended Hückel Molecular Orbital (EHMO) calculations are also reported.

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

Theory of Nuclear Quadrupole Interactions of 14N, 17O, and 35Cl Nuclei in p-Cl-Ph-CH-N=TEMPO

2002 ◽  
Vol 57 (6-7) ◽  
pp. 527-531
Author(s):  
Junho Jeong ◽  
Tina M. Briere ◽  
N. Sahoo ◽  
T. P. Das ◽  
S. Ohira ◽  
...  
Keyword(s):  
Muon Spin ◽  
Hyperfine Interactions ◽  
Rotation Frequency ◽  
Coupling Constants ◽  
Muon Spin Rotation ◽  
Hartree Fock ◽  
Nuclear Quadrupole Interactions ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole ◽  
Asymmetry Parameters

The nuclear quadrupole coupling constants and asymmetry parameters have been studied for the 35Cl, 17O, and 14N nuclei in the molecular ferromagnet 4-(p-chlorobenzylideneamino)-TEMPO (2,2,6,6-tetramethyl- piperidin-1-yloxyl) using elctronic stuctures obtained by the Hartree-Fock procedure for the bare system and systems with trapped muon and muonium. Trends in the sizes of the coupling constants and asymmetry parameters for the various nuclei have been studied, and possible physical explanations have been proposed. For the systems with trapped muon or muonium, very substantial influences of the muon and muonium on the coupling constants and asymmetry parameters for the nuclei close to the trapping sites have been observed. The coupling constants and asymmetry parameters are found to be very different for the various nuclei, for the two cases where muon is trapped near chlorine and muonium near oxygen, indicating that, if experimental data were available to compare with theory, one could make conclusions about which of these two centers is responsible for the observed muon spin rotation frequency associated with the muon magnetic hyperfine interactions in these two trapped systems

TENSOR EFFECTS IN PYGMY DIPOLE EXCITATION

2011 ◽  
Vol 20 (10) ◽  
pp. 2143-2151 ◽  
Author(s):  
ESRA YUKSEL ◽  
KUTSAL BOZKURT
Keyword(s):  
Random Phase Approximation ◽  
Random Phase ◽  
Nucleon Nucleon ◽  
Coupling Constants ◽  
Phase Approximation ◽  
Skyrme Interaction ◽  
Quasiparticle Random Phase Approximation ◽  
Tensor Coupling ◽  
Hartree Fock ◽  
Dipole Excitation

We investigate tensor effects in pygmy dipole excitations for the case of neutron-rich nuclei 68 Ni and 124 Sn using effective nucleon–nucleon Skyrme interaction. We use the Hartree–Fock–Bogoliubov (HFB) theory and employ the quasiparticle random phase approximation (QRPA). We calculate and compare the PDR and also GDR strength in the PDR–GDR energy region for QRPA calculations with and without tensor correlations. The most obvious results for the dipole excitations calculations are strongly dependent on the tensor terms. We see that the tensor correlations are more active at around 14–20 MeV , especially for the neutron-rich nuclei 68 Ni . We also compare the PDR calculations with their experimental results for the different proton–neutron tensor coupling constants.

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