Pressure dependence of vibrational Raman scattering of narrow-band, 248-nm, laser light by H2, N2, O2, CO2, CH4, C2H6, and C3H8 as high as 97 bar

We have previously investigated methods that image high-pressure processes such as combustion inside automobile cylinders and aircraft engines, or chemical phenomena in supercritical fluids. Here we show that vibrational Raman scattering can simply obtain, quantitatively, densities of some combustion-relevant molecules. We use narrow-band KrF excimer-laser light. Measurements for H₂, N₂, O₂, CO₂, and CH₄ are in the pressure range from 1 to 60 bar, whereas those for C₂H₆ and C₃H₈ are up to their respective vapor pressures. All these species are at ambient temperature. Additional measurements are described for CO₂ up to 96.8 bar and 318 K, where CO₂ is a supercritical fluid. The O₂ measurements are complicated by a photochemical formation of O₃; those in supercritical CO₂ by drastic bending of the laser beam within this medium. We show that, for each gas, the Raman signal is directly proportional to gas density, thereby making quantitative analysis particularly convenient. For each species, we present an estimate of its Raman cross-section relative to that of N₂. However we recommend that future diagnostics users calibrate their own systems for relative species sensitivity. Received: 23 December 1999 / Revised version: 6 June 2000 / Published online: 20 September 2000     

ВЫЧИСЛЕНИЕ ПОСТОЯНН ЫХ ПОТЕНЦИАЛЬНОЙ ЭНЕ РГИИ COF2, COCl2 И COFCl

COF₂, COCl₂ COFCl , , .     

Line intensities in the ν1 + 2ν2, 2ν2 + ν3, 2ν1, ν1 + ν3, 2ν3, and ν1 + ν2 + ν3 − ν2 bands of H216O,between 6300 and 7900 cm−1

Using Fourier transform spectra, the intensities of 428 weak lines belonging to the ν₁ + 2ν₂, 2ν₂ + ν₃, 2ν₁, ν₁ + ν₃, 2ν₃, and ν₁ + ν₂ + ν₃ − ν₂ bands of the H₂¹⁶O molecule have been measured, between 6300 and 7900 cm⁻¹, with an average uncertainty of 7%.     

Near-Threshold Low Rydberg Depletion Spectroscopy of H2, D2, and HD

Using high-resolution depletion spectroscopy, we have experimentally studied the physics of near-threshold low Rydberg states of all three stable isotopic variants of molecular hydrogen. The experiments were required to calibrate the absolute wavelength, including several transitions from the EF (v = 0) and EF (v = 6 or v = 9) to the same low-n Rydberg states. The measurements have been performed for several initial rotational levels in all three stable isotopic variants. Transitions to very high vibrational levels of the B, Bt, and C states have been measured with accuracy 0.002cm^-1. The pulsed amplifier perturbations were also measured by opticalhe terodyne methods.     

Pb2,PdPb2分子的势能函数

采用Gaussian 98程序,运用B3LYP方法,对Pd和Pb原子采用收缩价基组LANL2DZ,对Pb2和PdPb2分子的微观结构进行了理论计算.由于Pb2分子离解后一个Pb原子处于基态,另一个Pb原子处于激发态,采用最小二乘法拟合Pb2分子的势能函数.选用的函数形式为Murrell-Sorbie势能函数加上开关函数.使用多体展式理论导出了势函数中的参数进而给出PdPb2分子基态势函数的解析表达式,其势能面准确地复现了PdPb2分子的两个稳定构型(C2V和C∞v)及其能量关系.     

Integrable operator representations of ℝ q 2 ,X q,γ andSL q (2, ℝ)

We introduce and study action of quantum groups on skew polynomial rings and related rings of quotients. This leads to a q-deformation of the Gel'fand-Kirillov conjecture which we partially prove. We propose a construction of automorphisms of certain non-commutative rings of quotients coming from complex powers of quantum group generators; this is applied to explicit calculation of singular vectors in Verma modules over . We finally give a definition of aq-connection with coefficients in a ring of skew polynomials and study the structure of quantum group modules twisted by aq-connection.Supported by the Japan Society for the Promotion of Science Post-Doctoral Fellowship for Foreign Researchers in Japan.     

Structure and magnetic properties of the intermetallic La2Co17−xMox (x=0.5, 1, 1.5, 2) and La2Co16−yFeyMo (y=0, 1, 2, 3, 4, 6) compounds

The effect of Mo and Fe atoms on the crystal structure and magnetic properties of the intermetallic La₂Co_17−xMo_x (x=0.5, 1, 1.5, 2), and La₂Co_16−yFe_yMo (y=0, 1, 2, 3, 4, 6) compounds have been studied by X-ray diffractometry, magnetic measurements and Mössbauer spectroscopy. All samples belong to the rhombohedral Th₂Zn₁₇-type structure and their lattice parameters a and c increase both with Mo and Fe content. From the La–Co–Mo samples only the one with x=0.5 presents planar anisotropy, whereas from the La–Co–Fe–Mo samples only the y=1 has uniaxial anisotropy. The magnetization M_S and the Curie temperature T_C decrease upon Mo substitution, whereas the anisotropy field H_A does not change significantly. In the Fe-substituted compounds M_S increases, but the Curie temperature increases slightly for 0⩽y⩽4 but decreases in y=6. The low temperature M–T curve shows that the samples La₂Co_16.5Mo_0.5, and La₂Co₁₀Fe₆Mo present a spin reorientation transitions at 70 and 260 K, respectively. Mössbauer samples were obtained for all Fe-containing samples in the temperature range 20–300 K. Above 260 K a jump in the values of the hyperfine fields and quadrupole splitting parameters is observed which can be associated to the spin reorientation.     

Enthalpy of formation of LiNiO2, LiCoO2 and their solid solution,LiNi1−xCoxO2

LiCoO₂, LiNiO₂ and their solid solution, LiNi_1−xCo_xO₂, are important cathode materials for lithium ion batteries. Samples in this system were synthesized by solid state reaction of Co₃O₄, NiO and Li₂CO₃ or LiOH·H₂O. Their lattice parameters were determined by Rietveld refinement. High temperature drop solution calorimetry in molten 3Na₂O·4MoO₃ and 2PbO·B₂O₃ solvents at 974 K was performed to determine the enthalpy of formation from the constituent oxides plus oxygen and the enthalpy of mixing in the solid solution series. There are approximately linear correlations between the lattice parameters, the enthalpy of formation from oxides (Li₂O, NiO and CoO) plus O₂ and the Co content in the compounds. The solid solution of LiCoO₂ and LiNiO₂ is almost ideal, showing a small positive enthalpy of mixing. The enthalpy of formation of LiCoO₂ from oxides (Li₂O, NiO and CoO) and oxygen at 298 K is −142.5±1.7 kJ/mol (from sodium molybdate calorimetry) or −140.2±2.3 kJ/mol (from lead borate calorimetry). That of LiNiO₂ is −56.2±1.5 kJ/mol (from sodium molybdate calorimetry) or −53.4±1.7 kJ/mol (from lead borate calorimetry). The cobalt compound is thus significantly more stable than its nickel analogue. The phase assemblage LiCoO₂, Li₂O and CoO is seen at a lower oxygen pressure at constant temperature than the assemblage Co₃O₄/CoO, reflecting the stabilization of Co(III) in the ternary Li–Co–O system.     

SrTiO_3表面O_2,H_2_O吸附的UPS,XPS研究

观察到还原SrTiO_3_, 表面三价Ti 离子引起的表面态的存在.分析了它在太阳光分解水中所起作用, 以及光照在恢复活性中的作用. 关键词：     

Infrared spectra of acetylene–water complexes: C2D2–H2O,C2D2–HDO,and C2D2–D2O

Infrared spectra of C₂D₂–water complexes are studied in the 4.1 μm region of the C₂D₂ ν₃ fundamental band using a tunable diode laser source to probe a pulsed supersonic slit jet. Relatively large vibrational red shifts (?27.7 to ?28.0 cm^?1) are observed which are more easily interpretable than for the analogous C₂H₂ vibration thanks to the absence of Fermi resonance effects for C₂D₂. Noticeable homogeneous line broadening leads to estimates of upper state predissociation lifetimes of about 0.5, 0.9 and 1.1 ns for C₂D₂–H₂O, –HDO, and –D₂O, respectively. Transitions involving K_a = 0 and 1 levels are observed for C₂D₂–HDO, but there is a puzzling absence of K_a = 1 for C₂D₂–H₂O and C₂D₂–D₂O.     

Molecular Dynamics Study of gases H2,D2 and T2

The classical Molecular dynamics simulation has been used to study the equation of state of gas H2,D2 and T2.It has also been investigated that the isotope mass affects on the accuracy of equation of state.Our calculated Iesults show that the classical effect is principal and the isotope mass effects on the equation of state are obvious for the much light gases.At the same time,some useful theoretical data of equation of state for these gases have been provided.It is found that the classical simulation is still effective to the quantum gas.However,the quantum mechanics simulation and the improvement of intermolecular interaction potential are necessary if more accurate computational results are expected.     

μSR study of UTr2Si2, Tr=Co,Rh OR Pt

We have studied bySR spectroscopy the intermetallicsUTr ₂Si₂ where Tr=Co, Rh or Pt. Whereas for the Co compound we only get information on the muon localisation site, from the other two materials we obtain information on their electronic properties. We compare the characteristics of theirSR response.     

Hg2,Hg^2＋2,Hg3,Hg^4＋3原子簇的电子结构和光谱的SCC—D…

利用ＳＣＣ－ＤＶ－Ｘα方法计算了Ｈｇ２，Ｈｇ＾２＋２，Ｈｇ３，Ｈｇ＾４＋３原子族的结构和光谱，分析了体系的稳定性和影响分子轨道的因素及可能的光谱跃迁波长，所得结果与所报道的实验结果作了比较。     

Production of CH （A2△） by multi-photon dissociation of （CH3）2CO,CH3NO2, CH2Br2, and CHBr3 at 213 nm

In order to realize electrostatic Stark deceleration of CH radicals and study cold chemistry, the fifth harmonic of a YAG laser is used to prepare CH(A2△) molecules through using the multi-photon dissociation of(CH3)2CO, CH3NO2, CH2Br2,and CHBr3 at ～ 213 nm. The CH product intensity is measured by using the emission spectrum of CH(A2△→ X2Π). The dependence of fluorescence intensity on laser power is studied, and the probable dissociation channels are analyzed. The relationship between the fluorescence intensity and some parameters, such as the temperature of the beam source, stagnation pressure, and the time delay between the opening of pulse valve and the photolysis laser, are also studied. The influence of three different carrier gases on CH signal intensity is investigated. The vibrational and rotational temperatures of the CH(A2△) product are obtained by comparing experimental data with the simulated ones from the LIFBASE program.     

Characterization of K2CO3/Co–MoS2 catalyst by XRD,XPS, SEM,and EDS

MoS₂, Co–MoS₂ and K₂CO₃/Co–MoS₂ catalysts have been characterized by X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). XRD analysis indicates that Co–MoS₂ is a primary phase in K₂CO₃/Co–MoS₂ catalyst and the diffraction lines of Co–MoS₂ are not changed by the addition of K₂CO₃. Co₉S₈ phase is not present at Co/Mo mole ratio of 0.5 using a co-precipitation method for preparation of cobalt–molybdenum catalyst. The binding energies (BEs) of chemical species present on the surface of the catalysts are compared through the course of catalyst preparation. K₂CO₃/Co–MoS₂ catalyst has been investigated as a function of dispersion of K on the surface and exposure to a mixture of carbon monoxide and hydrogen (syngas) by scanning electron microscopy (SEM), and energy dispersive X-ray spectroscopy (EDS). The distribution of potassium on the surface of the K-promoted catalyst is not uniform.     

Relativistic many-body calculations of E1, E2, M1, and M2 transitions rates for the 1 s 2 l′ 2 l′ ′ – 1 s 2 2 l lines in Li-like ions

Reduced matrix elements, oscillator strengths, and transition rates are calculated for all allowed and forbidden 1s2l′ 2l′ ′ – 1s ²2l electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions in lithiumlike ions with nuclear charges ranging from Z?=?6 to 100. Relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate retarded E1, M1, E2, and M2 matrix elements. The calculations start with a Dirac potential and include all possible 1s2l′ 2l′ ′ configurations, leading to seven odd-parity and nine even-parity states. First-order perturbation theory is used to obtain intermediate coupling coefficients. Second-order RMBPT is used to determine the matrix elements, which are evaluated for the 22, 20, 16, and 18 possible E1, M1, E2, and M2 transitions, respectively. A detailed discussion of the various contributions to the energy levels and E1, M1, E2, and M2 matrix elements is given for lithiumlike iron, Z?=?26. The transition energies used in the calculation of oscillator strengths and transition rates are evaluated using second-order RMBPT. Trends of E1, M1, E2, and M2 transition rates as functions of nuclear charge Z are shown graphically for 1s2l′ 2l′ ′ – 1s ²2l transitions.     

Pr2O3,Sm2O3,Eu2O3及Dy2O3掺杂SrTiO3的发光光谱

SrTiO_3粉末分别用Pr_2O3、Sm_2O_3、Eu_2O_3以及Dy_2O_3掺杂处理后,以SrTiO_3能吸收的光波(≤387nm)激发后发出的荧光具有稀土离子的发光特征。