Microwave spectrum and dipole moment of bicyclo[2.1.1]hexan-5-one

The microwave spectrum of bicyclo[2.1.1]hexan-5-one has been analyzed, resulting in a total dipole moment of 3.18 ± 0.02 D with an orientation of 1.7 ± 1.7° with respect to the carbonyl bond axis. This dipole moment is about 0.3 D larger than that of most other carbonyl compounds, but it is reasonably comparable to the even higher values which have been reported for bicyclo[2.1.1]hexan-2-one (3.35 ± 0.02 D) and for cyclopentanone (3.25 ± 0.02 D). The rotational constants for the ground vibrational state are A = 4448.347 ± 0.011, B = 2693.349 ± 0.008, and C = 2673.300 ± 0.006, the uncertainties being standard deviations determined from a least-squares fit.     

Calculation of spin resonance strength at COSY accelerator

The influence of RF dipole on spin motion at the COSY accelerator was studied in [1, 2]. The discrepancy between the theoretically calculated spin resonance strength for the deuteron beam and the experimentally observed value were discovered [2]. In this work it is shown that the calculation using the response function makes explaining the discrepancy between experimental data and theoretical calculations of spin resonance strengths induced by modulated radial magnetic dipole possible.     

Low-frequency velocity correlation spectrum of fluid in a porous media by modulated gradient spin echo.

In addition to the fast correlation for local stochastic motion, the molecular velocity correlation function in a fluid enclosed within the pore boundaries features a slow long time-tail decay. Here we present its study by the NMR modulated gradient spin-echo method (MGSE) [1] on a system of water trapped in the space between the closely packed polystyrene beads. With MGSE pulse sequence, a repetitive train of RF pulses with interspersed gradient pulses periodically modulates the spin phase. It gives the spin echo attenuation proportional to a value of the molecular velocity correlation spectrum at the modulation frequency. Covering the frequency range between Hz and MHz, it is a complement to the quasi-elastic neutron scattering, and so a suitable technique for the investigation of low frequency molecular dynamics in fluids. In our experiment, it enables to extract the low frequency correlation spectrum of water molecules confined in porous media. The function exhibits a negative long time-tail characteristic (a low frequency decay of the spectrum), which can be interpreted as a molecular back scattering on boundaries. The results can be well fitted with the spectrum calculated from the solution of the Langevin equation for restricted diffusion (which exhibits an exponential decay) [2] as well as with the spectrum obtained when simulating the hydrodynamics of molecular motion constrained by capillary walls (which gives an algebraic decay) [3]. Despite much work on theories and simulation, which predict slow negative long time tail of molecular velocity correlation dynamics in confined fluids, the obtained velocity correlation spectrum is the first experimental evidence to confirm these effects. The obtained dependence of spin echo attenuation on time, gradient strength and modulation frequency is also the first experimental verification of the recently developed approach to the spin echo in porous media, that uses the spin phase average with the cumulant expansion to get the attenuation as a discord of spin spatial coherence [4].     

激光晶体MgO:Ni2+的DV-Xx研究

本文将我们提出的一种在DV-Xα计算过渡金属络合物电子结构的基础上计算光谱的方法用于激光晶体MgO:Ni2+的研究.首次从第一性原理出发,全面计算了该激光晶体的单电子能谱、总态密度、自旋极化分裂、电荷转移跃迁能量、特别是d-d跃迁多重光谱项能量和自旋一轨道耦合常数,得到了与实验值较一致的结果.     

Quantum states and linear response in dc and electromagnetic fields for the charge current and spin polarization of electrons at the Bi/Si interface with the giant spin-orbit coupling

An expansion of the nearly free-electron model constructed by Frantzeskakis, Pons, and Grioni [1] describing quantum states at the Bi/Si(111) interface with the giant spin-orbit coupling is developed and applied for the band structure and spin polarization calculation, as well as for the linear response analysis of the charge current and induced spin caused by a dc field and by electromagnetic radiation. It is found that the large spin-orbit coupling in this system may allow resolving the spin-dependent properties even at room temperature and at a realistic collision rate. The geometry of the atomic lattice combined with spin-orbit coupling leads to an anisotropic response for both the current and spin components related to the orientation of the external field. The in-plane dc electric field produces only the in-plane components of spin in the sample, while both the in-plane and out-of-plane spin components can be excited by normally propagating electromagnetic wave with different polarizations.     

Investigation of the hyperfine interaction in the antiferromagnetic CsMnI3

The lower branch of the resonance spectrum of the quasi-one-dimensional triangular antiferromagnetic CsMnI₃ has been investigated experimentally. This branch possesses a gap due to the dynamic hyperfine interaction. The temperature dependence of the energy gap was studied in detail at several frequencies. A theoretical calculation of the corresponding spectrum of coupled electron-nuclear spin oscillations was performed in the “hydrodynamic approximation” with an empirical correction for thermal fluctuations of the antiferromagnetic system. The good agreement between the calculation and experimental data makes it possible to determine the zero-point spin reduction in the antiferromagnetic. Zh. éksp. Teor. Fiz. 112, 1893–1898 (November 1997)     

Calculation of triple differential cross-sections ofK-shell ionization of medium-heavy atoms by electrons for symmetric geometry

Triple differential cross-section forK-shell ionization of medium-heavy atoms by relativistic electrons has been calculated for coplanar symmetric geometry. In this calculation the final state is described by a non-relativistic wave function of Das and Seal [Phys. Rev. A47 (1993) 2978] multiplied with suitable spinors. Results of the present calculation are compared with the available experimental data and with other theoretical calculations.     

Comparative study of the structural and spectral properties of tetraaza- and tetraoxaannelated tetracirculenes

The IR spectrum of a recently synthesized tetraaza[8]circulene (4N) molecule has been investigated and completely interpreted based on the calculation of the molecular structure and force field within the density functional theory (DFT) using the B3LYP/6-311G(d,p) method. The calculation has also successfully explained the X-ray diffraction data. The same method has been used to calculate the tetraoxa[8]circulene (4О) molecule and perform a comparative analysis of the IR spectra of both molecules. In contrast to 4О, the 4N molecule exhibits strong fluorescence, which hinders measurement of its Raman spectrum; hence, it is only predicted based on the DFT calculation in this study. A comparison of the IR and Raman spectra of the 4N molecule with the experimental and theoretical analogs for the 4О molecule has made it possible to assign all the observed vibrational transitions and explain the nature of normal vibrations in these complex molecules.     

Spin orientation of electrons by unpolarized light pulses in low-symmetry quantum wells

The spin dynamics of electrons in low-symmetry quantum wells (QWs) under conditions of interband excitation by ultrashort unpolarized light pulses is investigated. It is shown that after the transmission, spin polarization appears in the system after a time comparable with the electron momentum relaxation time for an electron pulse and then vanishes. The microscopic theory of spin orientation of electrons by optical pulses carrying zero angular momentum is developed for asymmetric QWs grown from semiconductors with the zinc blende lattice along the [110] crystallographic direction. Pumping with unpolarized light in such structures in the normal incidence geometry induces a spin in the QW plane along the [1[`1]0][1\bar 10] axis.     

液体核磁共振 HSQC 实验的量子化学计算与模拟

核磁共振（NMR）异核单量子相干（HSQC）实验因具有较高的灵敏度和分辨率而被广泛用于液体大分子化合物的结构鉴定和研究．然而由于HSQC脉冲的复杂性,需要严格控制实验参数和实验条件才能得到高质量的谱图．本文基于量子力学原理对HSQC实验进行数学建模,通过理论推导、数值计算求解自旋1/2的IS双核体系在每个脉冲节点作用后的密度矩阵,然后结合二维NMR信号采样方法,使用计算机程序完成了该体系HSQC谱图的模拟,同时,还实现了乙醇分子的HSQC谱图模拟． HSQC实验的成功模拟基于对复杂演化过程的精确计算,可用于预测谱图以及实验参数改变对NMR谱图的影响,指导高质量HSQC实验谱图的采集．     

73Ge NMR spectra in germanium single crystals with different isotopic composition

We have studied the influence of isotopic disorder on the local deformations in Ge single crystals from both experimental and calculation points of view. The nuclear magnetic resonance (NMR) spectra of⁷³Ge nuclei (the nuclear spin equals 9/2) in perfect single crystals of germanium with different isotopic content were measured at temperatures 80, 300 and 450 K. Abnormal broadening of the spectrum was found to occur when the magnetic field was aligned along the [111] axis of a crystal. The observed specific angular dependence of the quadrupole broadening was attributed to isotopic disorder among atoms of germanium sited around the⁷³Ge NMR probe. Local lattice deformations in germanium crystal lattice due to isotopic impurity atoms were calculated in the framework of the adiabatic bond charge model. The results obtained were applied to study random noncubic crystal field interactions with the nuclear quadrupole moments and corresponding effects in NMR spectra. Simulated second and fourth moments of resonance frequency distributions caused by the magnetic dipole-dipole and electric quadrupole interactions are used to analyze the lineshapes, theoretical predictions agree qualitatively with the experimental data.     

Effect of external uniaxial stress on the electronic properties and symmetry of p-GaAs/AlxGa1−xAs quantum wells

Abstract

The results of experimental and theoretical investigations of the energy spectrum and electronic properties of symmetric p-[001] Al_0.5Ga_0.5As/GaAs/Al_0.5Ga_0.5As heterostruc-tures under uniaxial [110] compression are presented. The stress-induced piezoelectric field breaks the confining potential symmetry in the quantum well and lifts the degeneracy of the hole subbands. A redistribution of holes in the spin subbands of the ground state takes place, which is revealed in the different shifts of the Shubnikov-de Haas oscillation maxima corresponding to the different spin subbands. The [110] uniaxial compression significantly modifies the band structure, which leads to a strong aniso-tropy of the Fermi surface. The electrical resistance becomes strongly anisotropic under applied compression, decreasing in the direction parallel to the compression and increasing in the perpendicular direction.     

氢及类氢离子光谱精细结构理论计算的改进

原子光谱数据是研究原子结构的重要参数,氢及类氢离子是原子物理和量子力学研究的理想体系.通过对氢及类氢离子光谱精细结构数据的研究发现,需要对Dirac提出的有关理论公式进行改进.本文在考虑了电子的自旋角动量与轨道角动量的耦合作用后,通过对Bohr理论中的电子运动角动量的修改,推导出单电子体系的电子速度公式,结合对Schr dinger的原子轨道能级表达式相对论效应修正,从而得出本文的氢及类氢离子光谱精细结构值的理论计算公式,应用此改进公式,所得的计算值与实验观测值符合得很好,计算结果也反映了氢及类氢离子光谱精细结构数据变化的规律性.     

Lineshapes of spin exchange broadened EPR spectra

An unexplained residual in the fits of theoretical and experimental spectra of exchange broadened nitroxide spin probes reported by Robinson et al. [J. Magn. Reson. 138 (1999) 199] is shown to be understood by inclusion of theoretically predicted lineshape changes into the fitting routine. These lineshape changes provide an additional estimate of the spin exchange frequency that is independent of linewidth methods.     

An effective quantum defect theory for the diamagnetic spectrum of barium Rydberg atom

A theoretical calculation is carried out for the spectrum of barium Rydberg atom in an external magnetic field. Using an effective approach incorporating quantum defect into the centrifugal term in the Hamiltonian, we reexamine the reported spectrum of barium Rydberg atom at a magnetic field of 2.89 T [J. Phys. B 28 L537 (1995)]. Our calculation employs B-spline basis expansion and complex coordinate rotation techniques. For single photon absorption from the ground 6s² to 6snp Rydberg states, the spectrum is not influenced by quantum defects of channels ns and nd. The calculation is in agreement with the experimental observation until the energy reaches E=-60 cm^-1. Up beyond in energy, closer to the threshold, the calculated and experimental results do not agree with each other, possible reasons for their discrepancies are discussed. Our study affirms an energy range where the diamagnetic spectrum of barium atom can be explained thoroughly using a hydrogen model potential.     

Giant spin canting in the S=1/2 antiferromagnetic chain [CuPM(NO3)2(H2O)2]n observed by 13C-NMR

We present a combined experimental and theoretical study on copper pyrimidine dinitrate [CuPM(NO3)2(H2O)2]n, a one-dimensional S=1/2 antiferromagnet with alternating local symmetry. From the local susceptibility measured by NMR at the three inequivalent carbon sites in the pyrimidine molecule we deduce a giant spin canting, i.e., an additional staggered magnetization perpendicular to the applied external field at low temperatures. The magnitude of the transverse magnetization, the spin canting of (52+/-4) degrees at 10 K and 9.3 T, and its temperature dependence are in excellent agreement with exact diagonalization calculations.     

An effective quantum defect theory for the diamagnetic spectrum of a barium Rydberg atom

A theoretical calculation is carried out to investigate the spectrum of a barium Rydberg atom in an external magnetic field. Using an effective approach incorporating quantum defect into the centrifugal term in the Hamiltonian, we reexamine the reported spectrum of the barium Rydberg atom in a magnetic field of 2.89 T [J. Phys. B 28 L537 (1995)]. Our calculation employs B-spline basis expansion and complex coordinate rotation techniques. For single photon absorption from the ground 6s2 to 6snp Rydberg states, the spectrum is not influenced by quantum defects of channels ns and nd. The calculation is in agreement with the experimental observations until the energy reaches E = 60 cm-1 . Beyond this energy, closer to the threshold, the calculated and experimental results do not agree with each other. Possible reasons for their discrepancies are discussed. Our study affirms an energy range where the diamagnetic spectrum of the barium atom can be explained thoroughly using a hydrogen model potential.     

Accuracy of circular polarization as a measure of spin polarization in quantum dot qubits

A quantum dot spin light emitting diode provides a test of carrier spin injection into a qubit and a means for analyzing carrier spin injection and local spin polarization. Even with 100% spin-polarized carriers the emitted light may be only partially circularly polarized due to the geometry of the dot. We have calculated carrier polarization-dependent optical matrix elements for InAs/GaAs self-assembled quantum dots (SAQDs) for electron and hole spin injection into a range of quantum dot sizes and shapes, and for arbitrary emission directions. Calculations for typical SAQD geometries with emission along [110] show light that is only 5% circularly polarized for spin states that are 100% polarized along [110]. Measuring along the growth direction gives near unity conversion of spin to photon polarization and is the least sensitive to uncertainties in SAQD geometry.     

Gammaspektrum nach Neutroneneinfang in Eu152(12,4a) und Niveauschema von Eu153

Using a source of Eu ₂ ¹⁵¹ O₃ the (n, γ) spectrum of Eu¹⁵² and Eu¹⁵³ was investigated by means of the Risø bent crystal spectrometer. A total of 57 transitions were fitted into a level scheme of Eu¹⁵³. The rotational bands of the Nilsson states 5/2⁺ [413], 5/2^? [532], and 3/2⁺ [411] were found up to the spin values 15/2, 13/2, and 11/2 respectively. The 13/2 member of the 3/2⁺ [411] band is suggested at 716.15 keV. The interpretation of these levels is confirmed by the comparison of the experimental branching ratios with theoretical predictions and by considerations concerning the spin dependent population of these levels.