N Chemical Shift Tensor Magnitude and Orientation in the Molecular Frame of Uracil Determined via MAS NMR

The potential of heteronuclear MAS NMR spectroscopy for the characterization of ¹⁵N chemical shift (CS) tensors in multiply labeled systems has been illustrated, in one of the first studies of this type, by a measurement of the chemical shift tensor magnitude and orientation in the molecular frame for the two ¹⁵N sites of uracil. Employing polycrystalline samples of ¹⁵N₂ and 2-¹³C,¹⁵N₂-labeled uracil, we have measured, via ¹⁵N–¹³C REDOR and ¹⁵N–¹H dipolar-shift experiments, the polar and azimuthal angles (θ, ψ) of orientation of the ¹⁵N–¹³C and ¹⁵N–¹H dipolar vectors in the ¹⁵N CS tensor frame. The (θ_NC, ψ_NC) angles are determined to be (92 ± 10°, 100 ± 5°) and (132 ± 3°, 88 ± 10°) for the N1 and N3 sites, respectively. Similarly, (θ_NH, ψ_NH) are found to be (15 ± 5°, −80 ± 10°) and (15 ± 5°, 90 ± 10°) for the N1 and N3 sites, respectively. These results obtained based only on MAS NMR measurements have been compared with the data reported in the literature.     

Nonlinear reconfiguration of vortexlike domain walls in magnetically uniaxial films under the action of an external field normal to the easy magnetic axis

The effect of external magnetic field H normal to the anisotropy axis on the energy and configuration of vortexlike asymmetric magnetic walls in a magnetically uniaxial film with an easy magnetic axis parallel to its surface is studied. The investigation is based on minimizing the energy functional of the film with due regard to exchange energy, magnetic anisotropy energy, magnetostatic energy, and Zeeman energy. The range of H below the anisotropy field is found where the asymmetric Néel wall is stable, unlike the case H = 0, when the asymmetric Bloch wall is stable. It is shown that an asymmetric Bloch wall becomes absolutely unstable and reconfigures into an asymmetric Néel wall at some critical values of H = H _⊥. The dependences of critical field H _⊥ on the film thickness and saturation induction at different values of the anisotropy field are determined: field H _⊥ depends on the thickness nonlinearly and on the saturation induction nonmonotonically.     

The microwave spectrum, structure, chlorine nuclear quadrupole coupling constants, dipole moment, and centrifugal distortion constants of dichlorosilane

The microwave spectra of three isotopic species of dichlorosilane, SiH₂Cl₂, in its ground vibrational state, have been measured in the frequency region 8–40 GHz. The spectra have yielded values for the rotational constants, centrifugal distortion constants, and chlorine nuclear quadrupole coupling constants, as well as the molecular dipole moment, 1.13 ± 0.02 D. The molecule has C_2v symmetry, and the bond lengths and angles r(Si---Cl=2.033±Å, r(Si---H)=1.480±0.015Å, (Cl---Si---Cl)=109°43′±20±, (H---Si---H)=111°18′±40′ The centrifugal distortion constants have been compared with those calculated using a published force field.     

Contours of constant Δ and Ψ in the 2–4 plane for the ellipsometric functions

Contour graphs of ₂ vs ₄ for different film thicknesses and a range of angles of incidence have been plotted for the ellipsometric functions Δ and Ψ in both the reflection and transmission modes. In the case of reflection ellipsometry, when the plots for Δ_R and Ψ_R are superimposed, the two sets of contours cross nearly at right angles over a large part of the field, this being indicative of the high accuracy obtainable in using this technique to determine ₄ and ₂ and hence the optical constants, n and k, for the film material. The reflection ellipsometric technique is accurate over angles of incidence between 30° and 75° and for a range of film thicknesses between λ/30 and 5λ. Transmission ellipsometry is less useful, due to anomalies in both X_s and X_p where sudden phase changes of ±π occur in regions of interest. There is also the possibility of multiple solutions, although the use of a multiangle technique would enable the “correct” values to be more easily determined.     

Eley–Rideal reaction dynamics between O atoms on β-cristobalite (1 0 0) surface: A new interpolated potential energy surface and classical trajectory study

We present a theoretical study of the collisions of atomic oxygen with O-precovered β-cristobalite (1 0 0) surface. We have constructed a multidimensional potential energy surface for the O₂/β-cristobalite (1 0 0) system based mainly on a dense grid of density functional theory points by using the interpolation corrugation-reducing procedure. Classical trajectories have been computed for quasithermal (100–1500 K) and state-specific (e.g., collision energies between 0.01 and 4 eV) conditions of reactants for different O incident angles (θ_v). Atomic sticking and O_2(adsorbed) formation are the main processes, although atomic reflection and Eley–Rideal (ER) reaction (i.e., O₂ gas) are also significant, depending their reaction probabilities on the O incident angle. ER reaction is enhanced by temperature increase, with an activation energy derived from the atomic recombination coefficient (γ_O(θ_v = 0°, T)) equal to 0.24 ± 0.02 eV within the 500–1500 K range, in close agreement with experimental data. Calculated γ_O(θ_v = 0°, T) values compare quite well with available experimental γ_O(T) although a more accurate calculation is proposed. Chemical energy accommodation coefficient β_O(T) is also discussed as a function of ER and other competitive contributions.     

Space phase matching and self-frequency-doubling red laser in Nd:GdCOB crystal

By using the calculation theory of the phase-matching direction and effective nonlinear coefficient of frequency doubling in biaxial crystal, we calculate the effective nonlinear coefficients at different frequency-doubling phase-matching directions of the three main fluorescent lines (936, 1060, 1331 nm) of Nd:GdCOB crystal. The space distribution curves of effective nonlinear coefficient are drawn. Two crystal specimens are cut at the optimal type I phase matching angles: for specimen 1, θ=65°, Φ=34.6° (the first octant); for specimen 2, θ=66.5°, Φ=145.5° (the second octant). When pumped by Datachroom-5000 pulsed dye laser, the output self-frequency-doubling red laser in specimen 2 is 0.62 mJ, and the corresponding conversion efficiency is 2.5%. Under the same pumping condition, the output red laser of specimen 1 is much smaller than that of specimen 2, which is well in agreement with the theoretical calculation.     

The (γ,p) reaction in Au

Proton energy spectra of the ¹⁹⁷Au(e,p) reaction were measured in the region between 17 and 30 MeV at three angles: 40°, 90° and 140°. Two prominent bumps were observed in the (γ,p) spectra converted using virtual photon theory. The higher-energy bump shifts with photon energies and the lower-energy one stays at 10.5 MeV. The higher-energy bump is much larger at 40° than at 140°; on the contrary the angular dependence of the lower-energy bump is small. Neither bump can be described by a statistical calculation. A calculation of a microscopic shell model shows that the lower-energy bump is attributed to the decay of proton-particle–neutron-hole pairs in the T_> states, leaving a neutron hole around the Fermi surface. The higher-energy bump can be ascribed to the direct–semidirect mechanism. This paper gives the solution to a part of the long-standing question about the origin of photo-proton emission in heavy nuclei.     

Electrical and mechanical properties of proton conducting SrCe0.95Yb0.05O3 − α

Yb³⁺-doped ceramic strontium cerate of exactly the composition SrCe_0.95Yb_0.05O_{3 − α} was prepared, having a relative density of 99.0 (± 0.3%). Great care was taken to obtain homogeneous, carbonate free material. Analysis are made of the X-ray powder diffraction pattern of the as-prepared dense ceramic, resulting in the orthorhombic unit cell parameters a = 6.997(2) Å, b = 12.296(3) Å, c = 8.588(2) Å, Z = 8 and d_x = 5.806(2) g cm⁻³. Bending strength values of the ceramic in non-proton and proton conducting state are found to be 177 and 194 MPa respectively. The ceramic kept under proton conducting conditions for 500 h at 300 °C to 800 °C in a N₂ flow containing 155 mbar water vapour and 245 mbar H₂, have shown to remain chemically and structurally stable. Impedance spectroscopy measurements of the bulk conductivity of the proton conducting ceramic revealed an activation energy of 53.2 kJ mol⁻¹ and a preexponential factor of 359.1 (Ω cm)⁻¹ K. In the non-proton conducting state the ceramic is mainly oxygen ion vacancy conducting, which indicates that charge compensation on substituting Yb⁺³ in SrCeO₃ takes place by oxygen ion vacancies.     

Microwave spectrum and structure of ethylene ozonide: Effects of large axes rotations in structure calculations

Rotational spectra for 14 isotopic species of ethylene ozonide have now been assigned. The consistency of the Kraitchman substitution structure was checked by calculating the O_p---O_p bond distance six ways; the values ranged from 1.458 to 1.502 Å. This variation was attributed to an amplification of residual vibrational effects by large axes rotations upon isotopic substitution. Estimates of errors produced from this effect were made and a procedure was developed for choosing r_s parameters in which the effect is minimized. This gave the following ring parameters: d(CO_e) = 1.416 Å, d(CO_p) = 1.412 Å, d(OO) = 1.461 Å, <CO_eC = 104.8°, <O_eCO_p = 105.5°, <CO_pO_p = 99.3°.     

Neutronen kleinwinkelstreuung und Blochwanddicke bei eisen-(2.5% Si)-einkristallen definierter bereichstruktur

Application of a mechanical selector for neutrons makes measurements with monochromatic neutrons of 4–6 Å wave-length possible. At these wavelengths, the scattering at the Bloch wall disappears at exactly grazing incidence if the wall is in a position so that the neutrons very accurately have the 110 direction. Previously observed scattering patterns appear at angles of 1°–2° of incidence. Exact calculations with the solution of the Pauli equation of the problem [1] show, that with angles greater than 0.5° one can use as approximation the usual law of diffraction with the wall as a sharp boundary. This describes the observations between 0.5° and 5°. The exact solution also shows that the behaviour at smaller angles is strongly dependent on the wall thickness and may allow its measurement to be made.     

Surface structures of in (√3 × √3 )R30° and (5√3 × 2) phases studied by surface extended X-ray absorption fine structure spectroscopy

The local surface structures of in the ( √3 × √3) R30° and (5√3 × 2) phases have been investigated by means of polarization-dependent sulfur K-edge surface EXAFS. In the (√3 × √3 ) R30° phase, sulfur adatoms are found to occupy threefold hollow sites with a S---Ni distance of 2.13 Å and an inclination angle ω of the Sz.sbnd;Ni bonds at 44° from the surface plane. In contrast, in the (5√3 × 2) phase, it is determined that the Sz.sbnd;Ni bond is longer, 2.18 Å, more inclined, ω = 31°, and that the coordination number is not 3 but 4. These results strongly support a picture involving reconstruction of the top nickel layer to form a rectangular structure. Consideration of several models proposed for the (5√3 × 2) phase leads to one which is compatible with both the present results and results recently reported using STM.     

Magnetische streufelder über den bereichen sehr genau orientierter Ni-einkristalloberflächen zwischen 5.5–500 K

The previously described electron optical measurements of the magnetic stray fields of Ni single crystals above the domain structure of plane ( 10)-surfaces oriented within 0.01° at room temperature are now extended to the temperature range 5.5–500 K. Their dependence on the angle ₀, 0° ₀ 5.41°, between exact 10 direction and the normal to the surface is investigated along the crystal axis 110. The results are discussed and compared with calculations of the μ^*-correction.     

Rotational Spectra of CH2DCCH and CH3CCD: Experimental and ab Initio Equilibrium Structures of Propyne

The ground state rotational spectra of CH₂DCCH and CH₃CCD (main species and ¹³C-substituted species) have been measured up to 470 GHz. Accurate rotational and centrifugal distortion constants have been determined. r₀, r_s, r_ε,I, and r^ρ_m, structures of propyne have been calculated. The ab initio structure has also been calculated using three different methods (SCF, MP2, and QCISD) and two basis sets (DZP and TZ2P). Offsets have been derived empirically using molecules containing structural units present in propyne and whose equilibrium structures have been determined previously. A near-equilibrium structure has been estimated to be acetylenic r(C---H) = 1.061 (1) Å, r(CC) = 1.204 (1) Å, r(C---C) = l.458 (2) Å, methyl r(C---H) = 1.089 (1) Å, and (CCH) = 110.7 (5)°.     

Isoscalar quadrupole strength in Ca from the (p,p′α0) reaction at Ep = 100 MeV

The ⁴⁰Ca(p,p′ α) reaction has been studied at an incident proton energy E_p = 99.5 MeV for proton laboratory scattering angles Θ_p^lab = 17°, 23° and 27°. Emission of α particles coincident with the scattered proton has been measured for an angular range Θ_α 0° − 180° relative to the recoil axis. A multipole decomposition for the α₀-decay channel to the ³⁶Ar ground state has been performed from the angular-correlation functions. The energy distribution of the dominating E2 strength deduced in the excitation energy range E_x = 11–21 MeV agrees reasonably well with the results from electron and α-induced α₀-decay investigations. The exhaustion of the E2 energy-weighted sum rule in this channel up to an energy of 17 MeV is 16.1(4.0)%, in accord with the study of the (α, α′ α₀) reaction. However, this value is twice what is found in the (e,e′ α₀) experiment in the same energy region. Thus, the puzzling discrepancy in the E2 strengths derived from electromagnetic and hadronic probes remains unsolved.     

Doppler-limited dye laser excitation spectroscopy of DCF

The dye laser excitation spectrum of the vibronic transition of DCF was observed between 17 200 and 17 400 cm⁻¹ with the Doppler-limited resolution. DCF was produced by the reaction of microwave-discharged CF₄ with CD₃F. The observed spectra, which were found to be nearly free of perturbations, were assigned to 858 transitions of the K′_a − K″_a = 4−5, 3−4, 2−3, 1−2, 0−1, 1−0, 2−1, 3−2, 3−3, 2−2, 1−1, 0−0, 2−0, and 0−2 subbands, and were analyzed to determine the rotational constants and centrifugal distortion constants for both the and à states. The rotational constants of DCF thus determined were combined with those of HCF to calculate the structural parameters for this molecule: r(C---H) = 1.138 Å, r(C---F) = 1.305 Å, and HCF = 104.1° for the ground state, and r(C---H) = 1.063 Å, r(C---F) = 1.308 Å, and HCF = 123.8° for the excited à state.     

Lineare optische anisotropie von antiferromagnetischem NiO im äusseren magnetfeld

Single crystals of NiO exhibit an optical anisotropy below their Néel temperature T_N = 523.7 K even without external magnetic fields. Linear dichroism and birefringence increase in proportion to the square of the antiferromagnetic long range order parameter. The spectra of both effects show detailed structures in the visible range: the dichroism exhibits a large peak at 2.12 eV and some smaller ones below and above; the birefringence increases steadily towards the fundamental absorption edge (3.75 eV); and, some structures are superposed in the visible range of the small 3d⁸-absorption bands. In external magnetic fields a large rise of the Néel temperature is detected by optical anisotropy. It is proportional to the square of the field strength: T_N(H) = T_N(O) + 0.585 K/Tesla². Below T_N optical anisotropy shows a slight magnetic field dependence. Our results are discussed by means of a microscopic model of the magneto-optical anisotropy in NiO.     

Theory of variable-angle switch by anisotropic diffraction in photorefractive LiNbO3 crystal

Based on the anisotropic diffraction of photorefractive LiNbO₃ crystal, we present the theoretical result of a variable-angle switch. The deflection angle of the proposed switch can be changed by changing value of writing angles of the grating, and the result shows that the deflection angle can change in the range of −1° to +1°. The proposed theory can be used in switching design.     

Magnetic order in CaMn2Sb2 studied via powder neutron diffraction

This paper reports a neutron powder diffraction study of CaMn₂Sb₂ in the temperature range of 20–300 K. Collinear long-range antiferromagnetic order of manganese ions occurs below 85 K, where a transition is observed in the dc magnetic susceptibility measured with a single crystal. Short-range magnetic order, characterized by a broad diffraction peak corresponding to a d-spacing of approximately 4 Å (2θ≈22°), is also observed above 20 K. The long-range antiferromagnetic order is indexed by the chemical unit cell, indicating a propagation vector k=(0 0 0), with a refined magnetic moment of 3.38 μ_B at 20 K. Two possible magnetic models have been identified, which differ in spin orientation for the two manganese ions with respect to the ab plane. The model with spins oriented at a 25±2° angle relative to the ab plane gives an improved fit compared to the other model in which the spins are constrained to the ab plane. Representational analysis can account for a model involving a c-axis component only by the mixing of two irreducible representations.     

Magnetische untersuchungen an mischkristallen der quasibinären legierungssysteme (Cd Te)1-x (Mn Te)x und (Sn Te)1-x (Mn Te)x

The magnetic susceptibility and magnetization are presented for polycrystalline samples of the alloy systems Cd_1-xMn_xTe 0 < x 0.1 and Sn_1-xMn_xTe 0 < 4 0.4. The magnetic measurements were performed between 2.3 K and 300 K in external magnetic fields up to 11 kOe. At sufficiently high temperatures the susceptibility can be described by a Curie-Weiss law. In the system Sn_1-xMn_xTe θ_p is positive. A linear dependence θ_p ∞ x was found with θ_p(0.4) = 49 K. In the series Cd_1-xMn_xTe θ_p changes sign. For θ < x < 0.04 θ_p is positive with a maximum θ_p ≈ 10 K at x = 0.02. In the region x #62; 0.04 θ_p becomes negative with θ_p = -35 K at x = 0.1. The effective spin value of manganese is S_eff #62; 5/2 for all the samples. The investigation was done to check the assumption that ferromagnetic coupling may exist in tellurides of manganese if the shortest distance d_MnMn is greater than 3.4 Å. This hypothesis has been stated. In the case θ_p #62; 0 the results are partly explained by the RKKY exchange coupling.     

Investigation of domain walls in BaFe12O19 by the NMR spin echo technique

Due to the anisotropy of the hyperfine interactions and dipolar fields in hexagonal BaFe₁₂O₁₉, the nuclear magnetic resonance frequency of ⁵⁷Fe-nuclei at different positions in domain walls situated well within the bulk samples can be detected. The dependence of the enhancement factor η on the position in the wall was measured at 4.2 K and found in good agreement with the dependence expected for a 180°-Bloch-wall. For nuclei in the wall center, a nearly uniform enhancement factor of η = 6.3 × 10³ is found. There is no evidence for a broad distribution of η due to wall pinning effects.