Fundamental and combination bands of CO2–C2H2 and CO2–C2D2 in the mid-infrared region

Spectra of the weakly bound CO₂–C₂H₂ and CO₂–C₂D₂ complexes are observed in the regions of CO₂ ν₃ (≈ 2349 cm^?1) and C₂D₂ ν₃ (≈ 2440 cm^?1) fundamental vibrations, using an infrared optical parametric oscillator to probe a pulsed supersonic slit-jet expansion. Five bands are measured and analysed: the fundamental asymmetric stretch of the C₂D₂ component, two combination bands involving the out-of-plane torsional vibrations (C₂D₂ ν₃ + torsion and CO₂ ν₃ + torsion) for CO₂–C₂D₂, and two combination bands involving an intermolecular in-plane bending vibration for CO₂–C₂H₂ and CO₂–C₂D₂. The resulting intermolecular frequencies are 61.408(1), 54.5(5), 39.9(5), and 39.961(1) cm^?1 for CO₂–C₂H₂ and CO₂–C₂D₂ in-plane vibrations, and CO₂–C₂D₂ out-of-plane torsional vibrations in CO₂ and C₂D₂ regions, respectively. This is the first experimental determination of these intermolecular vibrational frequencies.     

NMR and Structural and Conformational Features of 2′-Hydroxychalcones and Flavones

New 2′-hydroxychalcone and flavone derivatives have been synthesised. Their [¹H] and [¹³C] NMR spectra were assigned by the application of COSY and HETCOR experiments and allowed the discussion of some structural aspects. It was shown on the basis of NOE experiments some configurational and conformational features of both type of compounds.     

The characteristics of doubly and triply charged ions C2^2＋, C2^2- and C2^3＋

Based on group theory and atomic and molecular reaction statics, this paper derives the possible electronic states of C^{2+}_2, C^{2-}_2 and C^{3+}_2, and their reasonable dissociation limits and determines their ground electronic states C^{2+}_2(X^3Π_u), C^{2-}_2(X^1Σ^+_g) and C^{3+}_2(X^4Σ^-_u) using quantum mechanical calculations at the level of QCISD/6-311G^*. All the potential energy curves of their ground states have both a minimum and a maximum, which are the so-called "energy trapped" molecules. This sort of potential maximum is chiefly due to Coulomb repulsion. We propose the perturbation effect of ionic charges, which is used to explain why the orbital degeneracy of diatomic ions may be removed. The characteristics of potential curves for diatomic ions are briefly described.     

Comparison of TiO2 and ZrO2 Films Deposited by Electron-Beam Evaporation and by Sol-Gel Process

TiO2 and ZrO2 films are deposited by electron-beam （EB） evaporation and by sol-gel process. The film properties are characterized by visible and Fourier-transform infrared spectrometry, x-ray diffraction analysis, surface roughness measure, absorption and laser-induced damage threshold （LIDT） test. It is found that the sol-gel films have lower refractive index, packing density and roughness than EB deposited films due to their amorphous structure and high OH group concentration in the film. The high LIDT of sol-gel films is mainly due to their amorphous and porous structure, and low absorption. LIDT of EB deposited film is considerably affected by defects in the film, and LIDT of sol-gel deposited film is mainly effected by residual organic impurities and solvent trapped in the film.     

Characterization and tribological investigation of SiO2 and La2O3 sol–gel films

Thin films of SiO₂ and La₂O₃ were prepared on a glass substrate by a dip-coating process from specially formulated sols. The tribological properties of the resulting thin films sliding against a Si₃N₄ ball were evaluated on a one-way reciprocating friction and wear tester. The morphologies of the unworn and worn surfaces of the films were examined by an atomic force microscope (AFM) and a scanning electron microscope (SEM). La₂O₃ shows the best tribological performance. The coefficient of friction is about 0.1 and the wear life is over 5000 sliding passes both under higher (3 N) and lower load (1 N). The SiO₂ film derived from a specially formulated aqueous solution shows much better performance in resisting wear and reducing friction than the one derived from an ethanol solution. The wear mechanisms of the films are discussed based on SEM observation of the worn surface morphologies. SEM observation of the morphologies of worn surfaces indicates that the worn surface of La₂O₃ is too slight to be observed by SEM. The wear of SiO₂ derived from TEOS solution is the characteristic of delaminating, which is responsible for the abrupt failure of the film. The wear of SiO₂ derived from aqueous solution is the characteristic of fracture. Brittle fracture and severe abrasion dominate the wear of glass substrate.     

Self- and foreign-broadening and shift coefficients for C2H2 lines at 1.54 μm

In this article we present experimental data for line parameters measurements of several transition lines of overtone bands of C₂H₂ at 1540 nm. The measurements were done with a spectrometer based on a semiconductor diode laser and a direct absorption spectroscopy scheme. Broadening and shift coefficients have been measured for the pure gas or in mixtures with N₂, O₂ and CO₂ as perturbing gas. Received 6 November 2000 and Received in final form 13 March 2001     

Microstructure and flux distribution in both pure and carbon-nanotube-embedded Bi2Sr2CaCu2O8+δ superconductors

In order to improve pinning properties of bulk Bi₂Sr₂CaCu₂O_8+δ (Bi-2212) materials, samples of both pure Bi-2212 and Bi-2212 with carbon nanotubes embedded (CNTE Bi-2212) have been prepared by partial-melting processing. The preparation conditions are chosen so that a significant fraction of carbon nanotubes can be successfully embedded in the material, as indicated by thermogravimetric analysis. The microstructure and composition of non-superconducting second phases are found to be different in these two types of samples. By means of magneto-optical (MO) imaging, flux distributions in both types of samples are investigated up to T=77 K. The MO investigation reveals the propagation of a flux front in both pure and CNTE Bi-2212, showing that there is a strong coupling between grains (clusters) which enables the flow of inter-granular currents. This grain coupling persists in our field range of ±180 mT. In bulk non-textured ceramic high-T_c superconductors, the flux fronts caused by currents flowing through the entire sample are observed for the first time. Intra-granular current densities are obtained from the images as a function of grain size. The MO investigations have revealed the differences in the current densities caused by the presence of carbon nanotubes, showing that the carbon nanotubes are indeed functioning like columnar defects produced by heavy-ion irradiation. The increase of the flux penetration field is also a manifestation of the increase of the transport current density in the CNTE Bi-2212. The superconducting properties in our samples are very well reproducible.     

Synthesis and optical properties of Co2+ and Ni2+ ions doped β-BaB2O4 nanopowders

Co²⁺ and Ni²⁺ ions doped β-BaB₂O₄ nanopowders have been prepared by co-precipitation method and their structural properties are studied by spectroscopic techniques. Powder XRD data reveals that the crystal structure belongs to monoclinic and the average crystallite size is calculated. Optical absorption spectra data reveal octahedral site symmetry for Co²⁺ and Ni²⁺ ions. Crystal field (Dq) and inter-electron repulsion (B and C) parameters are evaluated for Co²⁺ doped β-BaB₂O₄ nanopowders as Dq=960, B=900 and C=3850 cm^?1 and for Ni²⁺ doped β-BaB₂O₄ nanopowders, Dq=900, B=850 and C=3500 cm^?1. FT-IR spectra showed the characteristic vibrational bands related to BO₃ and BO₄ molecules. Photoluminescence spectra contain the emission bands in ultraviolet and blue regions.     

The 2CH excitation band in C2H2–N2O and 2CH+torsion combination bands in C2H2–N2O and C2H2–CO2

A preliminary analysis of the 2CH excitation band in C₂H₂–N₂O in the 1.5 µm range (K. Didriche, C. Lauzin, P. Macko, M. Herman and W.J. Lafferty, Chem. Phys. Letters 469, 35 (2009).), only considering 117 low J-, and K_a - vibration-rotation lines, is significantly extended thanks to the analysis of new spectra including very regular series of lines with J/K_a up to 31/15. 1271 b-type lines were assigned. Perturbations are briefly discussed. The rotational temperature in the experiments is estimated to be 20?K and the upper state mean half-time is 1.6?ns for non perturbed levels. The previous analyses of the 2CH + torsion band in C₂H₂–N₂O and in C₂H₂–CO₂ (C. Lauzin, K. Didriche, T. Földes and M. Herman, Mol. Phys. 109, 2105 (2011).), are also extended to include 286 and 234 lines, respectively, also correcting for calibration errors. New rotational constants are obtained using a rigid rotor Hamiltonian by simultaneously fitting the ground, 2CH and 2CH + torsion states in C₂H₂–N₂O, and the latter state, only, in C₂H₂–CO₂.     

Dynamics and Cycle of Interstellar H2O and OH Masers

We present an improved radiative pumping model for interstellar H2O and OH masers.This oversomes the defects of former radiative models,and is compatible with astronomical conditions.For the regions of strong H2O and OH formation,it is shown that the rotational population is affected by collisions less than by radiation.A reasonable scheme for both regeneration and destruction of interstellar H2O and OH molecules is investigated.It can close the dynamical cycle of interstellar H2O and OH species,and can give an appropriate interpretation for both interstellar H2O and OH masers.This model has been confirmed by experiments.     

High-resolution measurements of the ν2 and 2ν2-ν2 bands of SO2

Infrared measurements have been made on SO₂ between 450 and 602 cm⁻¹ with a resolution of 0.005 cm⁻¹. The B-type bands due to the bending mode transitions 010-000 and 020-010 have been assigned and analyzed for the ³²S¹⁶O₂ molecule. A total of 3007 transitions were measured and fit for ³²S¹⁶O₂ with a standard deviation of 0.0004 cm⁻¹. Ro-vibrational constants are given that fit the current measurements and the pure rotational transitions reported in the literature.     

High resolution infrared and Raman spectroscopy of ν 2 and associated combination and hot bands of 13C12CD2

Infrared and Raman spectra of dideuterated acetylene containing one ¹³C atom, ¹³C¹²CD₂, have been recorded and analysed to obtain detailed information on the fundamental ν ₂ band and associated combination and hot bands. Infrared spectra were recorded at 4?×?10^?3?cm^?1 resolution in the region 1150?2900^?cm^?1, which contains combination and hot bands from the ground and the bending v ₄?=?1 and v ₅?=?1 states. The Q-branches of the ν ₂ fundamental and associated hot bands (ν ₂?+?ν ₄???ν ₄, ν ₂?+?ν ₅???ν ₅, ν ₂?+?2ν ₄???2ν ₄, ν ₂?+?2ν ₅???2ν ₅ and ν ₂?+?ν ₄?+?ν ₅???(ν ₄?+?ν ₅)) were recorded using inverse Raman spectroscopy, with an instrumental resolution of about 3?×?10^?3?cm^?1. In addition, the observation of the 2ν ₂???ν ₂ Raman band was carried out populating the v ₂?=?1 state by stimulated Raman pumping. In total, 11 Raman and 9 infrared bands were analysed, involving all the l-vibrational components of the excited stretching?bending manifolds up to v _t ?=?v ₄?+?v ₅?=?2.

A simultaneous analysis of all infrared and Raman assigned transitions has been performed on the basis of a theoretical model which takes into account the rotation and vibration l-type resonances within each vibrational manifold and the Darling?Dennison anharmonic resonance between the ν ₂?+?2ν ₄ and ν ₂?+?2ν ₅ states. The parameters obtained reproduce the assigned transition wavenumbers with a standard deviation of the same order of magnitude as the experimental uncertainty.     

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.     

Optical properties and phase-matching in LiInS2

Investigation results on linear and non-linear optical properties, damage threshold and potential efficiencies of biaxial negative LiInS2 crystal are represented. It shows that the crystal has phase-matching and group-velocity matching in wide spectral range for second harmonic, sum- and difference-frequency generation of visible, near and middle IR lasers. The possibilities of designing middle IR optical parametric oscillator (OPO) pumped by Nd:YAG and dye lasers and specially possibility of frequency conversion with 3 um range femtosecond erbium lasers are given.     

Preparation and Optical Properties of SnO2／SiO2 Nanocomposite

SnO2/SiO2 nanocomposites have been prepared by the soaking-thermal-decomposing method, tin oxide nanoparticles are uniformly dispersed in the mesopores of silica. The optical absorption edge of the obtained nanocomposite presents a redshift compared with bulk tin oxide, With the increasing annealing temperature during the procedure of the sample preparation, the optical absorption edge of the sample moves to shorter wavelength (blueshift). These optical properties can be ascribed to the amorphous structure and band defects of surface layers of the tin oxide nanoparticles.     

Mössbauer study of the quasi-binary sections FeSn2-FeSb2 and FeSn2-FeTe2 of the corresponding ternary systems Fe-Sn-Sb and Fe-Sn-Te

⁵⁷Fe and¹¹⁹Sn Mössbauer and X-ray diffraction studies have been performed at room temperature to establish the presence of various intermediate phases in the quasibinary sections FeSn₂-FeSb₂ and FeSn₂-FeTe₂ {i.e. Fe (Sn_1–xSb_x)₂ and Fe (Sn_1–xTe_x)₂ for 0x1·0 of the respective ternary systems Fe-Sn-Sb and Fe-Sn-Te at 500°C. Using significantly different Mössbauer hyperfine parameters and the X-ray powder diffraction patterns for each existing stable phase, solid solubility limits and presence of single and multiphase regions have been estimated and are reported.     

Structural, spectroscopic and crystal field analyses of Ni2+ and?Co2+ doped Zn2SiO4 powders

In this paper we presented structural and spectroscopic study of zinc silicate powder samples doped with divalent nickel and cobalt ions. Results of the Rietveld structural refinement, combined with optical spectroscopic study and theoretical crystal field calculations, are presented and discussed. X-ray diffraction studies were performed to establish reliable structure of the doped samples; in this way the interionic distances and chemical bond angles in Zn₂SiO₄:Co²⁺ and Zn₂SiO₄:Ni²⁺ were calculated and are reported for the first time. The room temperature reflection spectra of the prepared samples were measured in a spectral region from 4000 to 50000 cm^?1. The exchange charge model of crystal field has been applied to analyze the experimental spectra and assign all observed details in the spectra to the corresponding electronic transitions between the Co²⁺ and Ni²⁺ crystal field energy levels. The only input information for the model calculation was the experimentally obtained structural data, which were used for the calculations of the crystal field parameters with subsequent diagonalization of the crystal field Hamiltonian for both ions. Agreement between the calculated and experimentally detected energy levels of impurity ions was good. On the basis of the crystallographic and crystal field studies it was established that there exists a systematic trend of preferential occupation of one out of two possible crystallographic sites (namely, Zn2) for both impurity ions.     

Optical,thermal, and structural properties of Nb2O5–TeO2 and WO3–TeO2 glasses

Glass samples from two systems, Nb₂O₅–TeO₂ and WO₃–TeO₂, were prepared at two melt quenching rates and characterized by density, DSC, UV-visible, and Raman spectroscopy. Addition of Nb₂O₅ decreased the density while increase in the WO₃ concentration increased the density. Glasses prepared at higher quenching rates had smaller densities than glasses of the same composition prepared at lower quenching rate although the short-range structure of both glasses were identical, as revealed by Raman spectroscopy. Optical studies found an intense absorption band just below the absorption edge in both the glass series. This band was attributed to electronic transitions of Nb⁵⁺ and W⁶⁺ ions and a lone pair of electrons on Te atoms. Glass transition temperature increased with increase in Nb₂O₅ and WO₃ mol% due to the increase in average bond strength in the glass network. Raman spectroscopy showed that the concentration of TeO₄ units decreased with the increase in Nb₂O₅ and WO₃ concentrations.