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1.
The infrared spectra of the 2ν1, 2ν2 and 2ν3 overtones of perchloryl fluoride, FClO3, have been recorded at high resolution using monoisotopic pure samples. Four symmetric top species have been investigated: F35Cl16O3, F37Cl16O3, F35Cl18O3 and F37Cl18O3. The vi = 2, i = 1, 2, 3 vibrationally excited states are totally symmetric, so these overtones correspond to parallel bands of medium/weak intensity, centered from 2010 to 2120 cm−1 (2ν1), from 1390 to 1430 cm−1 (2ν2) and from 1070 to 1100 cm−1 (2ν3). Most of the bands are unperturbed and their analysis was straightforward. The band origins, the rotational and centrifugal molecular constants in the v1 = 2, v2 = 2 and v3 = 2 states have been determined, with standard deviations of the fits from 0.00024 to 0.00067 cm−1. The 2ν1 overtones of F35Cl16O3 and F37Cl16O3 are perturbed by an A1/E Coriolis resonance between the v1 = 2 state and one E component of the v4 = 1, v6 = 2 manifold. The 2ν2 of F37Cl18O3 is perturbed by the same kind of interaction involving the v1 = v6 = 1 (E) state, at about 1396 cm−1. In these bands the resonance is localized on rotational levels with specific J and K values. As a consequence, a few transitions of the perpendicular bands involving the interacting levels could be identified in the spectra. A simultaneous fit of the transitions assigned to the dyads has been performed and the parameters of the excited states have been determined, including the high order Coriolis interaction coefficient . The anharmonic constants x11, x22, x33 of all the studied isotopologues of FClO3, x46 of F35Cl16O3, x46 + g46 of F37Cl16O3 and x16 of F37Cl18O3, have been derived.  相似文献   

2.
We have developed a novel biomolecule-assisted hydrothermal method to prepare Sb2S3 and Bi2S3 nanocrystals with various sizes and shapes, in which cysteine combined with other sulfur source can exert the synergistic effect on products. The samples were characterized XRPD, TEM, HRTEM, FESEM, and PL techniques. First, we prepared a series of Sb2S3 and Bi2S3 nanocrystals by simply adjusting the composition of sulfur sources under hydrothermal conditions. Then, we studied the elevated-temperature oxidation behavior of these sulfides in air, which can lead to the formation of α-Sb2O4 and Bi2O3 samples at 600 °C for 3 h. The optical properties of the α-Sb2O4 and Bi2O3 samples were also discussed.  相似文献   

3.
汤富领  岳瑞  路文江 《中国物理 B》2011,20(2):26801-026801
This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO 2,HfO 2 and rutile TiO 2 (001) by using classical molecular dynamics.It is found that these three surfaces relax instead of reconstruction at 0 K,and have little possibility to reconstruct below 40 K.Above 40 K,surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain.Several reconstruction patterns with approximate surface energies are found,and electrostatic potentials on them are also provided in comparison with possible microscopic results.  相似文献   

4.
Pressure-induced line shift coefficients have been measured for more than 200 rovibrational lines of NH3 perturbed by O2 at room temperature (T = 295 K) in some branches of the ν2, 2ν2, and ν4 bands. These lines with J values ranging from 1 to 13 are located in the spectral range 800-1800 cm−1. Experiments were made with a high-resolution Fourier transform spectrometer. The treatment of vibration-rotation lines includes interference effects caused by the overlapping of lines. The O2 pressure-induced shift coefficients have been derived from the non-linear least-squares multi-pressure fitting technique. The results illustrate a vibrational dependence of line shifts with vibrational quantum number. Most of the measured shifts are negative in the ν4 band. They are positive for the ν2 and 2ν2 bands. The measured shift coefficients are compared with previous measurements and with those calculated from a semiclassical theory based upon the Robert-Bonamy formalism extended to the case of symmetric top molecule with inversion motion. The predictions are generally in satisfactory agreement with the experimental data. Analyses of measured and predicted results illustrate that these shifts mainly originate from the isotropic part of the intermolecular potential.  相似文献   

5.
Cr2O3 doped SnO2–Zn2SnO4 composite ceramics were prepared by traditional ceramic processing and the varistor, dielectric properties were investigated. With increasing Cr2O3 content, the breakdown electrical field EB increases from 11 to 92 V/mm and the relative dielectric constant εr measured at 1 kHz, 50 °C decreases from 11,028 to 3412, respectively. The barrier height ?B about 0.8–0.84 eV and the decreasing of SnO2 grain size suggest that the varistor behavior with high εr is originated from SnO2–SnO2 or SnO2–Zn2SnO4 grain boundary. In the dielectric spectra lower than 1 kHz, a dielectric peak is presented and depressed with increasing bias voltage. Similarly, at high temperature, the dielectric constant also presents a dielectric peak in the temperature spectra and the peak becomes faint with increasing frequency. The exhibition of the dielectric peak is thought to be attributed to the conduction of grain boundary since it is accompanied by the sharp increase of dielectric loss. In addition, a dielectric relaxation with the activation energy about 0.4–0.5 eV was observed in the temperature range of 20–100 °C. Based on the results, the formation mechanism of Schottky barriers at grain boundaries and the varistor behavior with high dielectric constant are well understood.  相似文献   

6.
Using a microcircuit fabricated on a diamond anvil cell, in situ conductivity measurements on nanophase (NP) γ-Fe2O3 are obtained under high pressure. For NP γ-Fe2O3, the abrupt increase in electrical conductivity occurs at a pressure of 21.3 GPa, corresponding to a transition from maghemite to hematite. Above 26.4 GPa, conductivity increases smoothly with increasing pressure. No distinct abnormal change is observed during decompression, indicating that transformation is irreversible. The temperature-dependence of the conductivity of NP γ-Fe2O3 was investigated at several pressures, indicating the electrical conductivity of the sample increases with increasing pressure and temperature, and that a remarkable phenomenon of discontinuity occurs at 400 K. The abnormal change is attributed to the electronic phase transitions of NP γ-Fe2O3 due to the variation of inherent cation vacancies. Besides, the temperature-dependence of the electrical conductivity displays semiconductor-like behavior before 33.0 GPa.  相似文献   

7.
对Mg2(BH4)2(NH2)2的脱氢机理展开系统的理论研究发现相对于分子内的脱氢过程,分子间的脱氢过程在热力学和动力学方面都是比较有利的. Mg2(BH4)2(NH2)2脱氢过程的第一步是BH4-中的B-Hδ-和NH2-中  相似文献   

8.
CeO2/TiO2 composite nanoparticles with different Ce/Ti molar ratios have been successfully synthesized via sol-gel method. It was found that the band gap of the nanocomposite is tunable by varying Ce/Ti content. The nonlinear response of the sample was studied by using the nanosecond laser pulses from a Q switched Nd:Yag laser employing the Z-scan method. Open aperture Z-scan experiment revealed that with the increase in the CeO2 amount in the nanocomposite, the non-linearity of the composite increases, and it was assumed that this could be due to the modification of TiO2 dipole symmetry by the addition of CeO2. Closed aperture Z-scan experiment showed that when the CeO2 amount increases, positive nonlinear refraction decreases, and this could be attributed to the increase in the two photon absorption which subsequently suppresses the nonlinear refraction.  相似文献   

9.
H2-broadening coefficients are measured for 41 transitions of PH3 in the QR branch of the ν2 band and the PP, RP, and PQ branches of the ν4 band, using a tunable diode-laser spectrometer. The recorded lines with J values ranging from 2 to 16 and K from 0 to 11 are located between 995 and . The collisional widths are determined by fitting each spectral line with a Voigt profile, a Rautian profile, and a speed-dependent Rautian profile. The latter model provides larger broadening coefficients than the Voigt model. These coefficients γ0(J,K) are found to decrease slightly on the whole as J increases and they decrease significantly for K values approaching or equal to J(J?4). The H2-broadenings are also calculated on the basis of a semiclassical model of interacting linear molecules, using an atom-atom Lennard-Jones potential in addition to the weak electrostatic contributions. The theoretical results are in satisfactory agreement with the experimental data and reproduce the J and K dependencies of the broadenings, but the decrease observed for the QR(J,K) transitions with K=J is notably overestimated.  相似文献   

10.
The ν1 fundamental band of the ClO2 radical has been studied by means of the 10.6-μm CO2 and N2O laser Stark spectroscopy. More than 250 and 150 Stark resonances were assigned for the 35ClO2 and 37ClO2 species, respectively, and were analyzed together with the recent microwave and laser-microwave double resonance results to give molecular constants including spin-rotation interaction constants. The ν1 band origins and electric dipole moments both in the ground and ν1 states were determined accurately
  相似文献   

11.
潘峰 《中国物理 C》1991,15(2):178-186
本文讨论了SO5 SU2 SU2 U1 U1及SO5 U1 U1的VCS表示.计算了SO5 U2 U2的约化矩阵元,并利用K矩阵技术确定了SO5权的多重度.  相似文献   

12.
Infrared spectra of OCS-C2H2 and OCS-C2D2 complexes in the region of the C-O stretching fundamental of OCS (∼2060 cm−1) are studied in a pulsed supersonic slit-jet expansion using a tunable diode laser. For each complex, two bands are observed and assigned to distinct near-parallel and the T-shaped isomers. Ground state parameters were previously determined from microwave studies, so analysis of the infrared spectra gives information on the vibrational shifts upon complex formation as well as rotational and centrifugal distortion parameters for the excited states. All four bands show a red shift with respect to the monomer band origin, with the T-shaped isomer having a much larger shift than the near-parallel isomer. Disappearance of the T-shaped isomer when argon is used as a carrier gas supports the notion that the near-parallel isomer is the lowest energy form of the complex.  相似文献   

13.
We present the results of XRD, magnetization, resistivity and specific heat measurements of CeIr2Si2 single crystals for both, the low-temperature α-phase and the high-temperature β-phase, respectively. The α-phase adopts the tetragonal ThCr2Si2-type whereas the β-phase forms in the CaBe2Ge2-type structure. Both the phases remain paramagnetic down to low temperatures, nevertheless both, the magnetization and resistivity exhibit pronounced anisotropy in the whole temperature range of measurements (2-300 K). Results of fitting the temperature dependence of the susceptibility within the interconfiguration-fluctuation model point to the Ce valence fluctuating between 3+ and 4+. The α-phase behaves as a Fermi-liquid (FL) at low temperatures whereas the β-phase exhibits non-Fermi-liquid (NFL) features. The results are discussed in context of other similar polymorphic compounds.  相似文献   

14.
Magnetic properties of glass ceramics derived from glasses with composition 41CaO·(52−x)SiO2·4P2O5·xFe2O3·3Na2O (2?x?10 mol% iron oxide (Fe2O3)) are reported. Structural investigation revealed the presence of nanocrystalline magnetite phase in the heat-treated samples containing x?2 mol% Fe2O3. Magnetic hysteresis cycles of the glass-ceramic samples were obtained with a maximum applied field of ±20 kOe as well as a low field of ±500 Oe, in order to evaluate the potential of these glass ceramics for hyperthermia treatment of cancer. Samples with x>2 mol% of iron oxide exhibited magnetic behavior similar to soft magnetic materials with low coercivity. The evolution of magnetic properties in these samples as a function of iron oxide molar concentration is correlated with the amount and crystallite size of magnetite phase present in them.  相似文献   

15.
xCeO2–30Bi2O3–(70−x) B2O3 glasses are synthesized by using the melt quench technique. A number of studies such as XRD, density, molar volume, optical band gap, refractive index and FTIR spectroscopy are employed to characterize the glasses. The band gap decreases from 2.15 to 1.61 eV, refractive index increases from 2.67 to 2.93 and density increases from 4.151 to 4.633 g/cm3. The decrease in band gap with CeO2 doping approaches the semiconductor behavior. FTIR spectroscopy reveals that incorporation of CeO2 into glass network helps to convert the structural units of [BO3] into [BO4] and results in Bi–O bond vibration of [BiO6].  相似文献   

16.
Magnetic, magnetoelectric and dielectric properties of multiferroic CoFe2O4–Pb(Fe1/2Nb1/2)O3 composites prepared as bulk ceramics were compared with those of tape cast and cofired laminates consisting of alternate ferrite and relaxor layers. X-ray diffraction analysis and Scanning Electron Microscope observations of ceramic samples revealed two-phase composition and fine grained microstructure with uniformly distributed ferrite and relaxor phases. High and broad maxima of dielectric permittivity attributed to dielectric relaxation were found for ceramic samples measured in a temperature range from −55 to 500 °C at frequencies 10 Hz–2 MHz. Magnetic hysteresis, zero-field cooled (ZFC) and field cooled (FC) curves, and dependencies of magnetization on temperature for both magnetoelectric composites were measured with a vibrating sample magnetometer in an applied magnetic field up to 80 kOe at 4–400 K. The hysteresis loops obtained for composites are typical of a mixture of the hard magnetic material with a significant amount of the paramagnet. The bifurcation of ZFC–FC magnetizations observed for both composites implies spin-glass behavior. Magnetoelectric properties at room temperature were investigated as a function of dc magnetic field (0.3–7.2 kOe) and frequency (10 Hz–10 kHz) of ac magnetic field. Both types of composites exhibit a distinct magnetoelectric effect. Maximum values of magnetoelectric coefficient attained for the layered composites exceed 200 mV/(cm Oe) and are almost three times higher than those for particulate composites.  相似文献   

17.
在热输入功率50 kW的循环流化床O2/CO2燃烧试验装置上研究燃煤SO2排放特性及石灰石脱硫机理。结果发现,未添加石灰石时,O2/CO2气氛下SO2排放量比相同O2浓度的空气气氛下低;随着O2浓度的升高,排放量升高。相同钙硫摩尔比下,O2/CO2气氛下石灰石的脱硫机理以直接脱硫为主,脱硫效率比空气气氛下高;随着O2浓度的增加,石灰石脱硫效率提高。  相似文献   

18.
The infrared spectral regions of the P-D stretching fundamental band ν2 and the first overtone band 2ν2 of PH2D were recorded with a resolution of 2.7×10−3 and , respectively. In the analysis about 710 and 440 transitions were assigned to the ν2 and 2ν2 bands. These provided 358 and 268 upper rovibrational energy terms, respectively. Resonance interactions between the states (010000) and (000200) were taken into account in the Hamiltonian used to fit upper energies of the (010000) state. The rovibrational energies of the (020000) state were fitted with a Hamiltonian for an isolated vibrational state.  相似文献   

19.
Mixed phase TiO2 and Ce/TiO2 samples were synthesized by a sol–gel method using different hydrolysis conditions. In pure TiO2 samples, traditional X-ray diffraction (XRD) and Ti K-edge synchrotron X-ray absorption near edge structures (XANES) independently revealed their anatase/rutile phase ratios. XANES results further revealed a substantial amount of Ti atoms existed in other forms beside anatase and rutile TiO2 in the sample synthesized by the low hydrolysis condition. An increase in the extent of the hydrolysis during the synthesis leads to an increased rutile ratio and a reduction in other forms. In Ce/TiO2 samples, the crystal sizes were too small for XRD characterization. Only XANES could be used to characterize their phase ratios. It is found that adding Ce impedes rutile formation; leading to increased anatase ratio. The difference in the fundamental aspects of XRD and XANES techniques in providing the phase ratios is discussed.  相似文献   

20.
The broadband near-IR emission has been investigated in a series of Er/Tm co-doped Bi2O3–SiO2–Ga2O3 (BSG) glasses with 800 nm laser diode as an excitation source. A broadband emission extending from 1350 to 1650 nm with a full width at half maximum (FWHM) around 165 nm is obtained in 0.2 wt% Er2O3 and 1.0 wt% Tm2O3 co-doped BSG glass. The fluorescence decay curves of glasses are measured and maximum energy transfer efficiency from Er3+ to Tm3+ reaches 71% when Tm3+ concentration is 1.0 wt%. The temperature dependence of the broadband emission spectra in Er3+–Tm3+ co-doped BSG glass is also recorded to further understand the energy-transfer processes between Er3+ and Tm3+. The present work suggests that Er/Tm co-doped BSG glasses can be a potential candidate for broadband integrated amplifier.  相似文献   

35ClO237ClO2
ν0945.592 357(60)939.602 909(66)cm?1
μ′1.788 39(13)1.788 46(15)D
μ″1.791 95(10)1.792 10(13)D
δμ?0.003 56(18)?0.003 64(26)D
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