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81.
Characteristics of Friedel pairs and diffraction contrast tomography with non‐perpendicular rotation axis 下载免费PDF全文
Qiru Yi Gang Li Jie Zhang Sheng‐Nian Luo Duan Fan Zhenhua Gao Yanping Wang Guanfeng Gao Shiping Jiang Xiaoming Jiang 《Journal of synchrotron radiation》2015,22(4):1062-1071
The characteristics of Friedel pairs in diffraction contrast tomography (DCT) are studied in the condition that the rotation axis of the sample is not exactly perpendicular to the incident X‐ray direction. For the rotation axis approximately aligned along the vertical direction, the Friedel pairs close to the horizontal plane are insensitive to the non‐perpendicularity of the rotation axis, and can be used to refine the sample‐to‐detector distance and X‐ray energy, while the Friedel pairs close to the vertical direction are sensitive to the non‐perpendicularity of the rotation axis, and can be used to determine the rotation axis orientation. The correct matching proportion of Friedel pairs decreases with increasing non‐perpendicularity of the rotation axis. A method of data processing considering rotation axis misalignment is proposed, which significantly increases the correct matching and indexing proportions of the diffraction spots. A pure aluminium polycrystalline sample is investigated using DCT at beamline 4W1A of Beijing Synchrotron Radiation Facility. Based on the analysis of Friedel pairs, the sample‐to‐detector distance and X‐ray energy are refined to be 8.67 mm and 20.04 keV, respectively. The non‐perpendicular angle of the rotation axis is calculated to be 0.10°. With these refined geometric parameters, the matching proportion of the spatial position of diffraction spots is 90.62%. Three‐dimensional reconstruction of the sample with 13 grains is realised using the algebraic reconstruction technique. It is demonstrated that the precise correction of the orientation of the sample rotation axis is effective in DCT suffering from rotation axis misalignment, and the higher accuracy in determining the rotation axis is expected to improve the reconstruction precision of grains. 相似文献
82.
Direct Spectroscopic Detection of the Orientation of Free OH Groups in Methyl Lactate–(Water)1,2 Clusters: Hydration of a Chiral Hydroxy Ester 下载免费PDF全文
Javix Thomas Dr. Oleksandr Sukhorukov Prof. Dr. Wolfgang Jäger Prof. Dr. Yunjie Xu 《Angewandte Chemie (International ed. in English)》2014,53(4):1156-1159
Hydration of chiral molecules is a subject of significant current interest in light of recent experimental observations of chirality transfer from chiral solutes to water in solution and the important roles which water plays in biological events. Using a broadband chirped pulse and a cavity based microwave spectrometer, we detected spectroscopic signatures of the mono‐ and dihydrates of methyl lactate, a chiral hydroxy ester. Surprisingly, these small hydration clusters show highly specific binding preferences. Not only do they strongly prefer the insertion H‐bonding topology, but they also favor specific pointing direction(s) for their non‐H‐bonded hydroxy group(s). We observed that the particular dihydrate conformer identified is not the most stable one predicted. This work highlights the superior capability of high‐resolution spectroscopy to identify specific water binding topologies, and provides quantitative data to test state‐of‐the‐art theory. 相似文献
83.
Using the new two-dimensional cranking relativistic mean field (RMF) approach, the shears mechanism of magnetic rotation based on configuration πh121/2νh-211/2 in 142Gd is microscopically and self-consistently examined by investigating the aligning angular momenta of the valence nucleons. 相似文献
84.
Vadim V. Ilyushin Zbigniew Kisiel Heinrich Mäder 《Journal of Molecular Spectroscopy》2010,259(1):26-12194
A new program is described for fitting rotation-torsion energy levels in molecules like toluene, in which the frame (C6H5) has C2v symmetry and the methyl top has C3v symmetry, i.e., for molecules where the internal rotation barrier is expanded in cos6nα, where α is the internal rotation angle and n = 1,2,…. The program is based on the theoretical framework developed by Sørensen and Pedersen in their application of the Longuet-Higgins permutation-inversion group G12 to the microwave spectrum of CH3NO2. It is specifically designed for sixfold barrier molecules, and allows the user to select almost any symmetry-allowed torsion-rotation term for inclusion in the fitting Hamiltonian. This program leads to a very successful fit of transitions in the microwave spectrum of toluene characterized by J ? 30, Ka ? 12, and by the free-rotor quantum number ∣m∣ ? 3. In these fits we included both published and rather extensive unpublished new measurements, for which fits using other torsion-rotation programs have not been very successful. The fit presented here uses 28 parameters to give an overall standard deviation of 7.4 kHz for 372 line frequencies, and results in a much improved value for the sixfold barrier for toluene, V6 = 13.832068(3) cal mol−1. 相似文献
85.
86.
R.Y. Hong Y.J. Wu G.Q. Di B. Xu D.G. Wei 《Journal of magnetism and magnetic materials》2009,321(8):1106-1110
Bi-substituted yttrium iron garnet (Bi-YIG, Bi1.8Y1.2Fe5O12) nanoparticles were prepared by microwave-assisted co-precipitation as well as conventional co-precipitation using ammonia aqueous solution as precipitant. The nanoparticles were characterized by thermal gravity-differential thermal analysis, X-ray powder diffraction, transmission electron microscopy, dynamic light scattering and vibrating sample magnetometer, respectively. The Faraday rotation of Bi-YIG modified PMMA slices was also investigated. Results demonstrate that the Bi-YIG nanoparticles prepared by microwave-assisted co-precipitation show smaller particle size and higher Faraday rotation than those prepared by conventional co-precipitation. 相似文献
87.
High-spin states in nucleus 139Pm have been studied using the reaction 116Cd(27Al,4n)139Pm.Two dipole cascades have been found.Spin and parity assignments were based on the Directional Correlation of Oriented Nuclei(DCO) ratios and systematic behavior in neighboring odd-proton nuclei.The level structures of 139Pm are compared with those of the N =78 isotone 141Eu in which two dipole bands have been confirmed as magnetic rotational bands.The close similarity between them suggests that the dipole bands in 139... 相似文献
88.
89.
Yoshiyuki Kawashima Tsuyoshi Usami G. Yu. Golubiatnikov Eizi Hirota 《Journal of Molecular Spectroscopy》2010,263(1):11-20
Rotational spectra of both trans and cis forms of the N-methylformamide normal as well as deuterated (HCONDCH3, referred to as N-D) species were observed by Fourier transform microwave spectroscopy in the frequency region from 5 to 118 GHz. Samples were prepared in the form of a beam by a pulsed jet valve maintained at 50 °C and were introduced in a high-vacuum cavity cell, with either Ne or Ar as a carrier gas at a backing pressure of 100 kPa. The observed spectra were analyzed to yield molecular parameters including rotational constants and barrier, V3, to CH3 internal-rotation: 53.9 (6) and 301 (4) cm−1 for the trans and cis forms of the normal species, respectively, and 41.9 (6) and 309 (4) cm−1 for the trans and cis forms of the N-D species, respectively. Spectra of four trans isotopologues with 13C, 15N, or 18O singly-substituted in the internal-rotation A state were observed and analyzed to derive the rs structure of the trans form. For comparison with the experimental data, ab initio calculations were carried out at MP2/6-31G∗∗ level to derive molecular structure, potential barrier to CH3 internal rotation, and the energy difference between the cis and trans forms. An extensive coupling was found between the CH3 internal rotation and N-H out-of-plane bending, suggesting that the potential function for the CH3 internal-rotation deviates considerably from a simple cos(3α) form. The effects of the V6 term is briefly discussed. 相似文献
90.
The optical torque and the trapping position (focal point) in optical tweezers are analyzed for upward-directed focused laser
illumination using a ray optics model, considering that laser light is incident at not only the lower surface but also the
side surface of a 3-wing rotor. The viscous drag force due to the pressure and the shearing stress on all surfaces of the
rotor is evaluated using computational fluid dynamics. The rotation rate is simulated in water by balancing the optical torque
with the drag force, resulting in 500 rpm for an SU-8 rotor with 20 μm diameter at a laser power of 200 mW. The trapping position
is estimated to be 7.6 μm in the rotor with an upward-directed laser at 200 mW via an objective lens having a numerical aperture
of 1.4. Both the rotation rate and the trapping position agree well with the values obtained in the experiment. 相似文献