Hartree-Fock-Slater-LCAO calculations on the Cu(ll) bis(dithiocarbamate) complex; magnetic coupling parameters and optical spectrum

HARTREE-FOCK-SLATER-LCAO STUDIES OF THE ACETYLENE-TRANSITION METAL INTERACTION II. Chemisorption on Fe and Cu; cluster models Petro GEURTS and Ad VAN DER AVOIRD

HARTREE-FOCK-SLATER-LCAO STUDIES OF THE ACETYLENE-TRANSITION METAL INTERACTION II. Chemisorption on Fe and Cu; cluster models Petro GEURTS and Ad VAN DER AVOIRD

Magnetization orientation dependence of the quasiparticle spectrum and hysteresis in ferromagnetic metal nanoparticles

We use a microscopic Slater-Koster tight-binding model with short-range exchange and atomic spin-orbit interactions that realistically captures generic features of ferromagnetic metal nanoparticles to address the mesoscopic physics of magnetocrystalline anisotropy and hysteresis in nanoparticle-quasiparticle excitation spectra. Our analysis is based on qualitative arguments supported by self-co...

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

The synthesis and characterization of [Cu2(L)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino)propan-2-ol) 1 and of [Cu2(L)(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(L)(3,5 prz)] complex was determined by x-ray diffraction. The magneto...

NMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound

Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...