M. Ostafin

14N nuclear quadrupole resonance studies of 1,8-bis(dimethylamino)naphthalene.

The presence of four resonance peaks from two nitrogen atoms in the 14N nuclear quadrupole resonance (NQR) spectrum of 1,8-bis(dimethylamino)naphthalene (DMAN) confirms the asymmetry of this molecule in the crystal. Spectroscopic parameters such as transition frequencies as well as the asymmetry parameters of the electric field gradient (EFG) tensors and differences in sigma bond occupation numbers have been assigned to particular nitrogen atoms in the molecule.

NQR study of chalcogenide glasses Ge-As-Se.

A three‐component Ge‐As‐Se system is studied by the nuclear quadrupole resonance (NQR) method on 75As nuclei and by the nutation NQR spectroscopy. The NQR 75As spectra of the glasses Ge0.021As0.375Se0.604, Ge0.043As0.348Se0.609 and Ge0.068As0.318Se0.614reveal broad lines with two peaks assigned to the main structural unit of As2Se3. With increasing average coordination number (r̄), the spectrum signals are shifted towards higher frequencies. At r̄ > 2.54, the spectrum becomes complex, which is a consequence of formation of more complex molecular structures in the glasses of high content of germanium. At fixed frequencies the asymmetry parameter η of the samples studied is determined. Copyright

Study of As-Sb-Se chalcogenide glasses by NQR and EPR spectroscopy methods

In this paper experimental results obtained by both 75As NQR and EPR spectroscopy are presented for the three-component system As-Sb-Se. The 75As NQR spectra of glasses of structures (As2Se3)0.78 (Sb2Se3)0.22, (As2Se3)0.75 (Sb2Se3)0.25, (As2Se3)0.5 (Sb2Se3)0.5 have broad lines with two Sb-NQR lines (corresponding to the Sb2Se3 units) and two 75As-NQR lines (corresponding to the As2Se3 units). Differences in the EPR spectra of the different glasses arise because of the different amounts of arsenic and antimony in their structure.

Determination of the asymmetry parameter of EFG tensor from moments of NQR nutation spectra in powders

A novel approach to determination of the asymmetry parameter of the EFG tensor from zero-field nutation NQR spectra of the spinI = 3/2 nuclei in powder samples is reported. The proposed theoretical treatment uses lineshape analysis of the nutation NQR spectra by the method of line moments. The analytical formulas for the lineshape of the powder nutation spectrum are given. It is shown that the asymmetry parameter can be determined from the second moment 〈ω2〉 and the frequency of only one singularity ω2 of the nutation spectrum. It is also shown that the asymmetry parameter can be determined from the second and fourth spectrum moments alone. The method is successfully demonstrated for the simulated nutation NQR spectra of the spinI = 3/2 nuclei in powder samples.

Comparison of some resolution enhancement methods applied to35Cl-NQR nutation spectroscopy

The35Cl nuclear quadrupole resonance spin echo nutation spectroscopy method was used to determine asymmetry parameters,η, of the electric field gradient tensor in cyanuric chloride, 1,3,5-trichloro-cyanuric acid and 1,3-dichloro-5,5-dimethylhydantoin. For comparison of advantages and drawbacks of some data processing methods we have tried integral transforms of nutation interferogram (pseudo-FID) data (Hankel and Hartley transforms) alternative to the Fourier transform. Another processing method, which provides a power spectrum estimated from time-domain data, is the maximum entropy method (MEM), and we applied the Burg algorithm version of it. We found that MEM gives the best enhancement of the nutation spectrum resolution and the signal-to-noise ratio, provided the number of autocorrelation coefficients is chosen for optimum performance of the Burg algorithm, otherwise estimated singularities in the nutation spectrum can be obscured by multiple spurious peaks or the spectrum resolution is low. In the Hankel transform with the first-order Bessel functions the improvement in resolution is achieved at the expense of the overall signal-to-noise ratio and for noisy experimental data this transform did not show reliable results. The Hartley transform gives a resolution better than the Fourier transform but worse than the two other methods. Unlike the Hankel transform after the Hartley transform the signal-to-noise ratio is not degraded. Theη parameter determined by MEM for cyanuric chloride was 18%, which is close to previously reported values. For 1,3,5-trichloro-cyanuric acidη = 20% and for the two chlorine sites in 1,3-dichloro-5,5-dimethylhydantoinη = 0 and 12% respectively. These values are in substantial agreement with the anticipated double bond character of N-Cl bonds in the two last compounds.

Relaxation effects in two-dimensional zero-field nutation NQR spectroscopy

The relaxation and off-resonance effects on the NQR (nuclear quadrupole resonance) nutation frequency and on the damping constant of the nutation spectrum for spinsI = 3/2 are considered. Using the solution of dynamic equations for nuclear magnetisation in the rotating frame, we obtained a general expression for determination of the asymmetry parameter η, which includes the relaxation time and frequency offset. Specific requirements for the RF (radio frequency) field allowing the presence of nutation and the sufficient resolution of nutation spectra are determined. It is shown that at low RF field it is necessary to take into account theT2 relaxation effect on the location of frequency singularities in the nutation spectrum. The values ofH1 andT2 must be exactly known in nutation NQR spectroscopy. The 2D NQR spin-echo separation technique was used for determination of transverse relaxation of individual spin packets in case of inhomogeneously broadened NQR lines, so that the asymmetry parameter could then be determined by the nutation experiment with consideration of relaxation effects and frequency offset. The theoretical results are confirmed experimentally for the narrow and inhomogeneously broadened 2D-nutation NQR spectra in several molecular compounds containing the35Cl and75As nuclei.

Experimental study of the structure of chalcogenide glassy semiconductors in three-component systems of Ge-As-Se and As-Sb-Se by means of NQR and EPR spectroscopy

A classification of the time evolution of the two-soliton solutions of the Boussinesq equation is given, based on the number of extrema of the wave. For solitons moving in the same directions, three different scenarions are found, while it is shown that only one of these scenarios exists in case of oppositely moving solitons. PACS numbers: 47.35.FgThe structure of chalcogenide glassy semiconductors in three-component systems of Ge-As-Se and As-Sb-Se has been studied by means of both NQR (nuclear quadrupole resonance) and EPR (electron paramagnetic resonance) spectroscopy. It is investigated that in the glasses of both systems the value of the electric field gradient at the resonating nuclei grows with increasing concentration of the clusters As2Se3 and Sb2Se3, thereby increasing the NQR resonance frequencies. It appears that for the Ge-As-Se system the structural transition from a two-dimensional to three-dimensional structure occurs at average coordination number

Application of the Elliptically Polarized Radio Frequency Fields in Spin-3/2 Nuclear Quadrupole Resonance Spectroscopy

\bar r

Two-dimensional nutation NQR broad-line spectra in oriented samples

= 2.45. The EPR spectral parameters of glasses depend on the composition, the average coordination number and the temperature, and these are discussed. The effect of ”ageing” for CGS (chalcogenide glassy semiconductors) of As-Sb-Se system due to partial crystallization of the sample is observed from the EPR spectra.

Determination of the electric field gradient asymmetry from 2D nutation NQR spectra of 75As nuclei in oriented samples of As2Se3 semiconductor

A possibility to excite the spin-3/2 quadrupolar nuclei in sites with a non-zero asymmetry parameter of the electric field gradient (EFG) tensor by means of an elliptically polarized radio frequency (RF) magnetic fields is discussed. Closed analytical formulas for the intensities of nuclear quadrupole resonance (NQR) nutation spectra and nutation frequencies of powder samples were obtained. Characteristic singularities in the nutation spectra were determined which allow the measurement of the asymmetry parameter η. It was found that in the general case of η ≠ 0 the excitation of the nuclear spins in +m and −m states by using the circularly polarized RF fields is not fully selective. Keywords Nuclear Quadrupole Resonance; Elliptically Polarized RF Field; Electric Field Gradient Tensor; Asymmetry Parameter