The quadrupole splittings in the deuterium NMR spectrum from single crystals of deuterated sodium Perchlorate monohydrate, NaC104-D20, have been measured at 25 °C and — 55 °C. At room temperature, the 180° flip frequency of the D20 molecules is large compared to the difference between the splittings for the two deuterons. The average quadrupole coupling constant (e2 q Q/h) and asymmetry paramet...

Very short hydrogen bonds universally show large positive dependences of the deuterium NMR quadrupolar coupling constant with temperature. We present temperature dependent NMR data for eight such systems, with O/O distances of between 238 and 250 pm, and show we can model the temperature dependences by density functional methods, as long as proper attention is paid to intermolecular effects and...

Stabilizations and atomic level quadrupole coupling constant (CQ) properties have been investigated for graphene–like monolayers (G–monolayers) of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) structures. To this aim, density functional theory (DFT) calculations have been performed to optimize the model structures and also to evaluate the CQ para...

“Malaria” is a life-threatening blood disease in tropical regions that spreads by the bite of the Anopheles mosquito. Antimalarial medications are designed to cure or prevent this infection, and prosperous achievements in this area mostly depend on the knowing the drug-receptor interactions and active sites of medicine. This improvement can be achieved through understanding the electronic struc...

The isoscalar giant resonances for $^{86}\mathrm{Ge}$ are studied by the quasiparticle finite amplitude method based on covariant density functional theory. In addition to well-known monopole-quadrupole coupling that splits monopole resonance in axially deformed nuclei, a monopole-quadrupole-hexadecupole is identified neutron-rich triaxially nucleus $^{86}\mathrm{Ge}$, leading emergence of dist...

Tyrosinase is a multifunctional copper-containing enzyme. It can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  To find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...

Density functional theory (DFT) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (Qcc) parameters of armchair and zigzagboron nitride nanotubes (BNNTs). Optimization processes have been performed to relax the original andimpure structures of the investigated BNNTs. Afterwards, the Qcc parameters have been evaluated...

A theory of parametric amplification in a filamentary electron beam by transverse fields is developed in coupled mode form. Space charge effects are neglected. In addition to beam modes at the signal frequency, beam modes at frequencies wn=w+wv, n=O, ±1, ±2· ··,where wp is the pump frequency, are coupled together. A discussion of the general form of the equations is given and reveals the circum...

Ab initio calculations were performed on the series of clusters [(OH)3M-O-M(OH)3](-2) where M = B, Al, and Ga, (OH)3M-O-M(OH)3 where M = C, Si, and Ge, (OH)2OM-O-MO(OH)2 where M = P and As, and (OH)O2M-O-MO2(OH) where M = S and Se. These clusters were constructed to model the effect of changing the coordinating cation and coordinating cation-oxygen distances on the bridging oxygen 17O quadrupol...

The zero field 14N-hfs-multiplets and the high-field Zeeman-hfs-multiplets of low-J rotational transitions of the title compounds were observed in a flash pyrolysis setup under high-resolution conditions. From the zero-field hfs patterns the 14N spin-rotation coupling constants and the 14N nuclear quadrupole coupling constants were obtained. From the high-field Zeeman-hfs-multiplets, the diagon...