density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

The Blume Emery Griffiths model is investigated by use of the cluster variation method in the pair approximation. We determine the regions of the phase space where reentrant phenomenon takes place. Two regions are found, depending on the sign of the reduced quadrupole quadrupole coupling strength ξ. For negative ξ we find Para-Ferro-Para and Ferro-Para-Ferro-Para transition sequences; for posit...

the analysis of the 27al and 35cl quadrupole coupling parameters of aluminum methyl chloride dimers were carried out on the basis of the density functional theory (dft). the available experimental values of quarupole coupling constants were compared with their calculated ones. in this investigation, the correlations were made between calculated 27al and 35cl nuclear quadrupole coupling constant...

The analysis of the 27Al and 35Cl quadrupole coupling parameters of aluminum methyl chloride dimers were carried out on the basis of the density functional theory (DFT). The available experimental values of quarupole coupling constants were compared with their calculated ones. In this investigation, the correlations were made between calculated 27Al and 35Cl nuclear quadrupole coupling constant...

The electric-quadrupole coupling constant of the ground states of the proton drip line nucleus 20Na(Iπ = 2+, T1/2 = 447.9 ms) and the neutron-deficient nucleus 21Na(Iπ = 3/2+, T1/2 = 22.49 s) in a hexagonal ZnO single crystal were precisely measured to be |eqQ/h| = 690 ± 12 kHz and 939 ± 14 kHz, respectively, using the multi-frequency β-ray detecting nuclear magnetic resonance technique under p...

A molecular conformation study on three 3-monosubstituted derivatives o f propene has been carried out by evaluating the EFG at the site o f the halogen nucleus using a semi-empirical LCAO-MO-SCF method. Calculations are performed on several conformers at INDO and CNDO level, using “sp” and “spd” valence basis sets, with Slater type orbitals as the basis functions. The results obtained for vari...

The electric quadrupole coupling constant of the ground state of 37K(Iπ = 3/2+, T1/2 = 1.22 s) in a tetragonal KH2PO4 single crystal was measured to be |eqQ/h| = 2.99± 0.07 MHz using the β-ray detecting nuclear quadrupole resonance technique. The electric quadrupole moment of 37K was determined to be |Q(37K)| = 10.6 ± 0.4 efm2, where the known electric quadrupole coupling constant of stable 39K...

Cocrystals of 4,4'-bipyridyl and several carboxylic acids were grown from the methanol solution of the cocrystal formers. Complete (14)N NQR spectra of these cocrystals have been measured using (1)H-(14)N nuclear quadrupole double resonance. The principal values of the quadrupole coupling tensor are calculated from the (14)N NQR frequencies. A large variation in the (14)N quadrupole coupling co...