Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part IV: Analysis of the absorption spectra of oxalyl fluoride in the gas phase

The gas phase absorption spectrum of oxalyl fluoride in the region of 37 000–29 300 cm⁻¹ has been examined at high resolution. Singlet–singlet and singlet–triplet electronic transitions of the trans-conformer were found in the spectrum. The fundamental frequencies of trans-oxalyl fluoride in the and electronic states were determined.In the low resolution ultraviolet absorption spectrum of oxalyl fluoride in the gas phase the transition of the cis-conformer (ν_max) was found to be shifted to the blue by about 6000 cm⁻¹ relative to the transition of the trans-conformer.     

T1? in nuclear quadrupole resonance: a theoretical study

A new NQR method of measuring the spectral density of slow motions in solids is proposed. It is shown that also in NQR a 90 ° phase shift of a resonant rf magnetic field following a 90 ° pulse locks the nuclear magnetization in a ‘rotating frame’ similarly as in NMR. The spin-lattice relaxation time T_1? of the locked magnetization is calculated in general for an arbitrary spin. It is assumed that the fluctuations of the EFG tensor dominate the spin-lattice relaxation. The calculations show that T_1? depends on the spectral density J(ω) of the electric quadrupole fluctuations at the NQR frequencies, and also at a low frequency Ω. Here kHz depends on the orientation of the rf magnetic field in the principal-axis system of the EFG tensor. The term containing in the expression for T_1?⁻¹ depends on the orientation of the rf magnetic field in the principal-axis system of the EFG tensor, only through the orientation dependence of Ω. This term vanishes when the electric quadrupole fluctuations do not modulate the frequency of the NQR transition excited by the rf magnetic field. Two particular examples: are worked out in details.     

First principle study of the electronic and magnetic properties of a single iron atomic chain encapsulated in boron nitrite nanotubes

The electronic and magnetic properties for a single Fe atom chain wrapped in armchair (n,n) boron nitride nanotubes (BNNTs) (4≤n≤6) are investigated through the density functional theory. By increasing the nanotube diameter, the magnetic moments, total magnetic moments and spin polarization of systems are increased. We have calculated the majority and minority density of states (DOS) of armchair BNNT. Our results show that the magnetic moment of the system come mostly from the Fe atom chain. The magnetic moment on an Fe atom, the total magnetic moment and spin polarization decrease by increasing the axial separation of the Fe atom chain for the system. The BNNT can be used in the magnetic nanodevices because of higher magnetic moment and spin polarization.     

NMR Imaging Using Second Order Quadrupole Broadened Resonances

Theoretical and experimental results for NMR imaging measurements of powdered materials using the + to − transition of -integerspin nuclei in the presence of a very large second-order electric quadrupolar broadening are presented. An “effective spin-” formalism is developed to account for additional effects due to the presence of quadrupolar interactions comparable in size to the Zeeman interaction. A large (7.9 mT/cm-A, with a maximum current of ≈20 A), rapid (≈30 μs) pulsed linear gradient field is used with echoes and phase encoding techniques to obtain images in the limit γH₁is much narrower than the NMR linewidth. A one-dimensional projection of the second-order quadrupolar perturbed, 4-MHz-wide, + ↔ − transition for⁶³Cu in Cu₂O powder is presented as an example. An experimental one-dimensional projection of a sample containing Cu₂O and YBa₂Cu₃O_6.7is also presented.     

Shape-dependent local internal stress of α-Cr2O3 nanocrystal fabricated by pulsed laser ablation

The α-Cr₂O₃ single-crystal nanocondensates were fabricated by pulsed laser ablation in air and characterized by analytical electron microscopy regarding shape-dependent local internal stress of the anisotropic crystal. The nanocondensates formed predominantly as rhombohedra with well-developed surfaces and occasionally hexagonal plate with thin edges and blunt corners. Such nanocondensates showed Raman shift for the CrO₆ polyhedra, indicating a local compressive stress up to ca. 4 GPa on the average. Careful analysis of the lattice fringes revealed a local compressive stress (0.5% strain) at the thin edge of the hexagonal plates and a local tensile stress (0.3–1.0% strain) near the relaxed , , and (0 0 0 1) surfaces of truncated rhombohedra. The combined effects of nanosize, capillarity force at sharp edge, and specific surface relaxation account for the retention of a local internal compressive stress built up in an anisotropic crystal during a very rapid heating–cooling process.     

Model calculations of the energy band structures of double stranded DNA in the presence of water and Na ions

Using the ab initio Hartree-Fock crystal orbital method in its linear combination of atomic orbitals form we have calculated the band structures of poly(-) and poly(-). Here, besides the nucleotide bases, the sugar and phosphate parts of the nucleotide were also taken into account together with their first water shell and Na⁺ ions. We use the notation with a tilde above the abbreviation of a base for the whole nucleotide; for instance poly() means a guanine base with the deoxyribose and PO₄⁻ groups to which it is bound. The obtained band structures were compared with previous single chain calculations as well as with the earlier poly(-) and poly(-) calculation without water but in the presence of counterions. One finds that all the bands of poly(-) and poly(-) are shifted considerably upwards as compared to the previous single chain results (poly(), poly(), poly() and poly()). This effect is explained by the ∼0.2e charge transfer from the sugars of both chains to the nucleotide bases. The fundamental gaps between the nucleotide base-type highest filled and lowest unfilled bands are decreased in both cases by 1-3 eV, because the valence bands are purine-type and the conduction bands pyrimidine-type, respectively, while in the case of single homopolynucleotides they belong to the same base. We also pointed out that the LUMO is mainly Na⁺-like in both investigated cases and several unoccupied bands (belonging to the Na⁺ ions, the phosphate group and the water molecules) can be found between this and the first unoccupied pyrimidine-like empty band.     

Vortex penetration depth of κ-(ET)2Cu[N(CN)2]Br

The magnetic field dependence of the in-plane penetration depth λ_|(H) for single crystal κ-(ET)₂Cu[N(CN)₂]Br has been measured at 3, 9.6, and 36 MHz. Over a limited range, λ_| scales with a characteristic field that coincides with a shoulder in the λ_| vs. H curves. Above that field, λ_| increases sharply toward a second inflection point at that coincides with is close to the irreversibility line measured by magnetization. For fields larger than the penetration depth diverges, suggesting that the vortex lattice has melted. The field dependence at one frequency agrees qualitatively with a model of pinned vortices at low fields giving way to flux flow at higher fields. However, the observed frequency dependence deviates significantly from the predictions of this model, suggesting that collective effects play a major role. Our technique also yields a new measurement for the interplane penetration depth λ_⊥ ∼ 300 μm, implying an anisotropy .     

Magnetoelastic instability in Ising-like models

The magnetoelastic instability in nanostructured ring-shaped Ising-like spin 1/2 model has been investigated by using the exact diagonalization method. It is found that there exists two critical anisotropy parameters and () in the phase diagram. As the anisotropy parameter , the magnetoelastic transition from dimerized phase to uniform phase is a first order transition with an increase of the lattice spring constant. While for , the transition is continuous. Another critical value divides the different lattice distortion behavior as the anisotropy is strengthened.     

Two types of quantum-confinement characters for the bound states in the InGaN/GaN quantum wells

The (Ga_1−xIn_xN)_Nw(GaN)_Nb single and multiple quantum wells (SQWs and MQWs) are investigated theoretically using the sp³s^? tight-binding (TB) method with inclusion of spin–orbit interaction. This study explores the effects of barrier thickness L_b, well width L_w, indium content x and valence-band offset (VBO) on the quantum confinement (QC) characteristics of the bound states in the well and on the electronic transitions. The calculations are based on the validity of two assumptions: the virtual crystal approximation (VCA) for the structure of the alloyed Ga_1−xIn_xN wells, and the macroscopic theory of elasticity (MTE) for the structure of the computational supercell as a whole. The results demonstrate the following main trends: (1) the existence of two types of QC characteristics for the bound states in the GaInN alloyed wells. The nitrogen p-level (, which is associated with InN TB parametrization), displays a threshold/edge that divides the bound states into two types: (i) block-like localized states (in the energy range , where is the energy gap of zinc-blende GaN) and (ii) singlet-like localized states (in the energy range , where is the energy gap of zinc-blende InN). The confinement energy versus well width L_w is found to follow an exponential rule in the former energy region and a power-law rule in the latter one. A stronger localization should be expected as the level becomes deeper in the quantum well. (2) The TB results of E_g were compared with the available photoluminescence (PL) data of 1-ML and 2-ML thick SQWs. Taking into account the error bars due to the lattice relaxation and interface specific effects, the TB results provide evidence that the high-energy emissions ( and , for 1-ML- and 2-ML-thick wells, respectively) must have originated from wells with fractional filling (i.e., low indium contents). (3) The TB results predict that the indium content would rise as the well width increases. Unfortunately, overcoming this limitation of fractional monolayers is likely to remain beyond the capability of the currently existing growth techniques. The indium content being kept low is a natural authenticity which is the compromise to make in growing ultrathin GaInN/GaN quantum wells free of misfit dislocations.     

The effect of the Bi source on optical properties of Bi2Te3 nanostructures

nanostructures were synthesized by using different Bi sources via a simple solvothermal process, in which and BiCl₃ were used as the Bi sources. Optical properties of nanostructures prepared with and BiCl₃ as the Bi sources were investigated by micro-Raman spectroscopy. The Raman scattering spectrum of hexagonal nanoplates prepared by using as the Bi source shows that the infrared (IR) active mode A_1u, which must be odd parity and is Raman forbidden for bulk crystal due to its inversion symmetry, is greatly activated and shows up clearly in the Raman scattering spectrum. We attribute the appearance of the infrared active A_1u mode in the Raman spectrum to crystal symmetry breaking of hexagonal nanoplates. However, the Raman scattering spectrum of nanostructures with irregular shape prepared by using as the Bi source only exhibits the two characteristic Raman modes of crystals. Micro-Raman measurements on nanostructures with different morphologies offer us a potential way to tailor optical properties of nanostructures by controlling the morphologies of the nanostructures, which is very important for practical applications of nanostructures in thermoelectric devices.     

Chiral symmetry amplitudes in the S-wave isoscalar and isovector channels and the σ, f0(980), a0(980) scalar mesons

We use a non-perturbative approach which combines coupled channel Lippmann-Schwinger equations with meson-meson potentials provided by the lowest order chiral Lagrangian. By means of one parameter, a cut off in the momentum of the loop integrals, which results of the order of 1 GeV, we obtain singularities in the S-wave amplitudes corresponding to the σ, f₀ and a₀ resonances. The ππ → ππ, phase shifts and inelasticities in the T = 0 scalar channel are well reproduced as well as the π⁰η and mass distributions in the T = 1 channel. Furthermore, the total and partial strong decay widths of the f₀ and a₀ resonances are properly reproduced. The results seem to indicate that chiral symmetry constraints at low energy and unitarity in coupled channels is the basic information contained in the meson-meson interaction below GeV.     

Resonant enhancement of the formation of hydrogen-helium muonic molecules

Formation of muonic molecules and , where J is rotational quantum number, in electron conversion process is investigated at collision energies between 0.004 eV and 50 eV. Corresponding reaction rates are calculated in adiabatic approximation for the three-body Coulomb problem. Significant enhancement of the rates for and is found near 7 eV and 30 eV, respectively. It is shown that the enhancement is due to resonances present in elastic and scattering at these energies. Acceleration of dμ atoms up to the resonant energy could be realized in triple H-D-³He mixture due to the muon transfer from protium to deuterium. Experimental investigation of nuclear synthesis from molecular state directly formed in the mixture is suggested.     

Schrieffer–Wolff transformation for quantum many-body systems

The Schrieffer–Wolff (SW) method is a version of degenerate perturbation theory in which the low-energy effective Hamiltonian is obtained from the exact Hamiltonian by a unitary transformation decoupling the low-energy and high-energy subspaces. We give a self-contained summary of the SW method with a focus on rigorous results. We begin with an exact definition of the SW transformation in terms of the so-called direct rotation between linear subspaces. From this we obtain elementary proofs of several important properties of such as the linked cluster theorem. We then study the perturbative version of the SW transformation obtained from a Taylor series representation of the direct rotation. Our perturbative approach provides a systematic diagram technique for computing high-order corrections to . We then specialize the SW method to quantum spin lattices with short-range interactions. We establish unitary equivalence between effective low-energy Hamiltonians obtained using two different versions of the SW method studied in the literature. Finally, we derive an upper bound on the precision up to which the ground state energy of the nth-order effective Hamiltonian approximates the exact ground state energy.     

Nonlinear Bogolyubov-Valatin transformations: Two modes

Extending our earlier study of nonlinear Bogolyubov-Valatin transformations (canonical transformations for fermions) for one fermionic mode, in the present paper, we perform a thorough study of general (nonlinear) canonical transformations for two fermionic modes. We find that the Bogolyubov-Valatin group for n=2 fermionic modes, which can be implemented by means of unitary transformations, is isomorphic to SO(6;R)/Z₂. The investigation touches on a number of subjects. As a novelty from a mathematical point of view, we study the structure of nonlinear basis transformations in a Clifford algebra [specifically, in the Clifford algebra C(0,4)] entailing (supersymmetric) transformations among multivectors of different grades. A prominent algebraic role in this context is being played by biparavectors (linear combinations of products of Dirac matrices, quadriquaternions, sedenions) and spin bivectors (antisymmetric complex matrices). The studied biparavectors are equivalent to Eddington’s E-numbers and can be understood in terms of the tensor product of two commuting copies of the division algebra of quaternions H. From a physical point of view, we present a method to diagonalize any arbitrary two-fermion Hamiltonians. Relying on Jordan-Wigner transformations for two-spin- and single-spin- systems, we also study nonlinear spin transformations and the related problem of diagonalizing arbitrary two-spin- and single-spin- Hamiltonians. Finally, from a calculational point of view, we pay due attention to explicit parametrizations of and SO(6;R) matrices (of respective sizes 4×4 and 6×6) and their mutual relation.     

Effect of a periodic magnetic field on phase matching condition in second harmonic generation at interactions of laser-plasma

In this paper, the process of second harmonic generation (SHG) is studied in underdense plasma in the presence of a periodic magnetic field. It is shown that the difference of momentums of photon of second harmonic and two photons of main wave can be provided by momentum of everyone of Fourier components of periodic magnetic field so that momentum of nth Fourier component can be chosen by . It is also proven that the highest efficiency of second harmonic generation will be provided by the first Fourier component of periodic magnetic field . It is revealed that periodic magnetic field can produce longitudinal waves at and as well.     

Terahertz spectroscopy of oxygen, O2, in its Σg and Δ electronic states : THz Spectroscopy of O2

High precision rotational spectra of isotopic oxygen O₂ (with or ) in its electronic ground state have been measured in selected frequency regions between 0.4 and 2.0 THz. The main isotopic species, , was also investigated in its first excited electronic state . The new data, analyzed together with previous measurements, yielded improved spectroscopic parameters.     

Quantum critical behaviour in doped Y bB12 studied by ab initio calculations

The Kondo insulator Y bB₁₂ is known to undergo a transition to the metallic state with doping or under an external magnetic field. Within the virtual crystal approximation (VCA), we calculated the occupation of the Yb 4f and 5d shells, and , as a function of doping of Y bB₁₂ with the rare earths Tm and Lu. We found that exhibits an anomalous change at the critical concentration of the dopant, in agreement with experiment ( for Y b_1−xLu_xB₁₂ and for Y b_1−xTm_xB₁₂). We suggest that the critical behaviour seems to be strictly connected with the change of and in consequence the change of the Yb valency.     

The magnetocaloric effect and low temperature specific heat of SmNi

The magnetocaloric effect (MCE) in a magnetic SmNi sample was evaluated from magnetization and heat capacity measurements. The MCE phenomena in the vicinity of magnetic phase transitions in terms of magnetic entropy change, , and adiabatic temperature change, , are reported. Isothermal magnetization measurements at several temperatures around the transition were carried out and used for versusT calculations. A similar dependence of the magnetic entropy change was evaluated from heat capacity C_p(T) measurements under zero field and 5 T. The SmNi system provides magnetic refrigerants that induce an adiabatic cooling of about during the magnetization process with a field of 5 T in the temperature range of 35-45 K. The temperature dependence of C_p(T) is analyzed in terms of the magnetic and the lattice contributions.     

Inelastic neutrino scattering off stable even-even Mo isotopes at low and intermediate energies

Inelastic neutrino scattering cross sections for the even-even Mo isotopes (contents of the MOON detector at Japan), at low and intermediate electron neutrino energies (?_i≤100 MeV), are calculated. MOON is a next-generation double beta and neutrino-less double-beta-decay experiment which is also a promising facility for low-energy neutrino detection. The nuclear wave functions required in this work have been constructed in the context of the quasi-particle random phase approximation (QRPA) and the results presented refer to , , , and isotopes.     

The quark model and b baryons

The recent observation at the Tevatron of (uub and ddb) baryons within 2 MeV of the predicted Σ_b-Λ_b splitting and of baryons at the Tevatron within a few mega electron volts (MeV) of predictions has provided strong confirmation for a theoretical approach based on modeling the color hyperfine interaction. The prediction of  = 5790-5800 MeV is reviewed and similar methods used to predict the masses of the excited states and . The main source of uncertainty is the method used to estimate the mass difference m_b-m_c from known hadrons. We verify that corrections due to the details of the interquark potential and to Ξ_b- mixing are small. For S-wave qqb states we predict , and . For states with one unit of orbital angular momentum between the b quark and the two light quarks we predict , and . Results are compared with those of other recent approaches.