The DPT B3LYP calculations predict isotropic proton hyperfine coupling constant A (H) value of 127. 4 MHz for the HCS radical, in excellent agreement with the recently reported experimental value of 127.427 MHz. The B3LYP calculations confirm the experimental fact that the A (H) value of HCS is much smaller than the A (H) values of HCO, HSiS, and HSiO, for which we present a simple explanation on the basis of the analysis of spin densities.

This paper reports the measurements of valence electron structure for the iso-butane (iso-C4H10) using high resolution (ΔE = 0. 9eV FWHM, Δp = 0.1a. u) (e, 2e) spectrometer. The impact energy was 1200 eV plus binding energy (i. e. 1205 to 1230 eV) and symmetric non-coplanar kinematics was employed. The experimental momentum Profiles have been compared with those calculated using Hartree -Fock method and Density Function Theory.

 TiO_2 nanoparticulate films were prepared by means of Plasma-enhanced Chemical Vapor Deposition (PECVD). By further surface treatment by TiCl_4 or O_2 plasma, films with different surface properties were obtained. It was found that treatment by TiCl4 plasma enhanced the amount of Ti3+ surface state and Ti dislocation of the film, detected by the surface photovoltage spectroscopy, while O_2 plasma surface treating enhanced its amount of O_2 surface state. It was also indicated by the H_2O adsorption experiment that film treated by O_2 plasma had larger separation efficiency for photogenerated carriers than the one treated by TiCl_4 plasma.

A flat and compact Al2_O3 film of 20urn in thickness was prepared on the substrate of Si wafer by magnetic controlled sputtering Al reaction with O2 in Ar. A small amount of MoO3 was vaporized in vacuum and deposited onto a slot in a covering film on the surface of A12O3 film. The samples were heated in dry or wet N2, O2 and air respectively, characterized by TRSRF, AES, XPS, XRD and SEM to study the surface diffusion of MoO3 on the A12O3 film. The results show that MoO_3 can diffuse on the surface of Al_2O_3 film by heating the samples at 573K or 673K. The diffusion rate increases with the heating temperature. moisture can accelerate the diffusion rate of MoO_3 on the surface of Al_2O_3.

Density functional theory(DFT) and ab initio molecular orbital method have been employed to optimize the molecular geometry of succinimide at the B3LYP/6-31G*, B3LYP/ 6-311G** and MP2/6-311G** levels, respectively. Harmonic vibrational analyses have been performed at the B3LYP/6-31G* and B3LYP/6-311G** levels. The standard thermodynamic properties at various temperatures have been evaluated using the scaled B3LYP/6-31G* and B3LYP/6-311G** frequencies. The calculated results are compared with each others and with available experimental data, and are discussed in detail.

The polarizabilities, first and second hyperpolarizabilities of urea, urea dimer and trimer have been studied by ab initio/couple perturbed Hartree-Fork (CPHF) method. A polyurea molecule contains two or more alternatively ordered electron-donating and electron-withdrawing groups. Compared to urea, its dimer and trimer possess much greater nonlinear optical susceptibilities. The calculations also show a particularly intramolecular short-range, rather than long-range, charge transfer.

The ab initio calculations are performed on a series of nonconjugated molecular── alkanes and substituted alkanes, applying the G94W software at the level of HF/6-31 + G basis set and full geometry optimization. The law of alternating polarity in substituted alkanes as in conjugated system has been further identified and discussed via comparison of the atomic charge populations between the alkanes and the substituted alkanes. In particular, the idea of vectorial summation of inductive effects has been presented, and its applications in qualitative analysis of the stabilities of isomers with the same linkages are investigated.

The effects of polymer chains on Li + ionic transport were investigated using NMR, AC impedance in polymer-montmorillonite composites synthesized by melt intercalation of polymer in lithium-exchanged montmorillonite. The results show that the intercalation of polymer(PEO) in montmorillonite increases the random arrangement of polymer chains Which is beneficial to the mobility of interlayer Li + ions. PMMA intercalation and modification of PEO with PMMA bring about more random arrangement of polymer chains which are more beneficial to Li + ionic transport. The ionic conductivity of composites is about 10-3 S•cm-1 at room temperature and there is od temperature stability of electrical properties.

 A comparative study on the spectroscopy and photo-physical behavior of differential substituted pyrazoline has been carried out in this work. Results indicate that the change of the electronic donating and withdrawing ability of the substitution group attached at the 3-positopon on the pyrazoline ring effects strongly on the fluorescence quantum yield and the fluorescence quenching of these compounds. This is determined by the structural characterization of pyrazoline compounds. The Phenomenon described above is discussed in detail in this paper.

The reactions of manganese (pentafluorophenyl) porphrin complex, MnⅢ(TFPP ) C1 with two oxidants iodosobenzene (PhIO) and m-chloroperoxybenzoic acid(m-CPBA) under ambient conditions have been investigated by stopped-flow spectraphotometry. It is shown that high-valent oxomanganese porphyrin complexes and dimeric μ-oxo manganese(IV) porphrin complex intermediates were produced in the reaction between MuⅢ (TFPP)C1 and PhIO, and the oxomanganese porphrin complexes almost completely decomposed to the corresponding MnⅢ（TFPP)C1 species. With m-CPBA as the oxygen donor, only a few short-lived high-valent oxomanganese porpdrin complexes were produced. Epoxidization of 1, 4 - diphenylbutadiene (DPBD) by MnⅢ(TFPP ) C1 with PhIO and m-CPBA showed that since a stable species was produced in the reaction of MuⅢ (TFPP)C1 with m-CPBA, so the reactivity of this model system was lower than that with oxidant PhIO.

Combustion catalysts La0.8Sr0.2MnO3 supported on γ-Al2O3, α-Al2O3, cordierite (2M •2Al2O3•5SiO2) and ZrO2 were compared. Further investigation was focused on LSM/ γ-Al2O3 catalyst. It was observed that LSM/γ－Al2O3 catalyst loaded with 20% (mass fraction) LSM (La0.8Sr0.2MnO3 or corresponding oxides), heated at 750℃ or above, perovskite-type oxides were found by XRD examination, whereas, the same catalyst loaded with 10% or less LSM, perovskite oxides were absent, calcination temperature about 750℃ is necessary for the formation of perovskite structure in LSM/γ-Al2O3 catalysts. High activity of complete oxidation of xylen will be obtained when perovskite-type oxides.
Investigation of TPR showed that neat LSM or LSM/γ-Al2O3(20%) was reduced by H2-N2 mixed gas. Two degradation processes took place. In the first, reduced temperature peak was about 350 - 450℃. If reduction ended at 400℃, perovskite structure was retained, which may be due to the reduction of Mn3+to Mn2+ on the surface of LSM only. In the second process, perovskite structure was destroied, and La2O3, Mn2O3, Mn - Sr - O oxides could be obtained, which took place in the temperature range 685 - 750℃ and ended at 800℃. This was proved by TPR experiments (Fig. 3, 5) and XRD patterns (Fig. 4)
Catalysts LSM/γ-Al2O3(10% or 20%) heated at 500℃ have only one TPR peak, i. e. lower temperature peak. This is due to the absence of perovskite-type oxides in the catalysts. However, neat LSM or LSM/γ-Al2O3(20%) heated 750℃ or above, not only the first low temperature TPR peak but also the second peak, which is contributed by the perovskite-type oxides in these catalysts appeared. Therefore, the second TPR peak, i. e. the higher temperatue peak is a characteristic peak for perovskite-type oxides in the reduced process. When LSM/ γ-Al2O3 (10%) catalys is heated at 750℃, no perovskite-type oxides were detected by XRD, and the second reduction peak was absent also in TPR process.
The order of the second reduction peak temperature(characteristic peak of perovskite - type ox- ides) is: neat LSM(750℃）> LSM/γ-Al2O3 20% (685-698℃) -deposited LSM/γ-Al2O3 (698℃) > LSM/γ-Al2O3 15% (677 - 680℃) >(LSM/γ-AL2O3 10% 620 - 630℃, for Mn - Al - O medium oxides on surface). It is correleted with the increasing of the effect of support sequentially.
When LSM/γ-Al2O3 catalysts were heated at 900℃, more stable phase, spinel MnAl2O4 appeared, which could be proved by TPR of model catalyst MnAl2O4/γ-Al2O3.

The formation of polymer film of propargyl alcohol(PA) and its protective ability against corrosion in Fe/H_2SO_4 and Fe/H_2SO_4+H_2S systems have been investigated using impedance measurement. The composition and morphology of the corrosion surface of iron, on which PA polymerized at different bines, were obtained with the aid of SEM and AFM as well as EDX. The results showed that PA polymerized into compact polymer film in Fe/H_2SO_4 and Fe/ H_2SO_4 + H_2S systems, which made iron surface smooth and have a morphologies of regular square structure in microscopic level. In Fe/H_2SO_4 system, macroscopic continuous polymer film of PA was not formed leading to local corrosion on electrode surface. In Fe/H_2SO_4 +H_2S system, the adsorption of H_2S and HS - on electrode surface slowed down the formation of polymer film of PA. However, the iron sulfide, produced after a longer time, increased the continuity of the polymer film of PA and therefore, the polymer film could perform its long-te...更多rm inhibition action.

 A series of NiO/γ-Al_2O_3 catalysts were prepared by sol-gel method. The effects of the methods of preparation, the nickel content and the calcined temperature on the structure and existing forms of nickel species of NiO/γ-Al_2O_3 catalysts were investigated using XRD, XPS and TPR. The results suggested that the interaction between NiO and γ-Al_2O_3 affected the oxidic nickel speies. Nickel oxide was found to appear in the catalysts in three forms, as "free", "dispersed" and "fixed" oxides. The occurrence of the fixed form of the oxide in the catalysts was connected with the formation of nickel aluminate. The effect of the reaction of these different nickel species on the performance of the catalysts was dicussed. For the catalysts prepared by sol-gel method, after calcined at higher temperature, nickel species present as a spinel-like structure solid solution, which could re- strain nickel loss and sintering and improve the thermal stability of catalysts.

The Ni-W-WC composite-coating electrode was prepared by electrolytic composite-deposition. The characterization for the hydrogen evolution reaction (HER) was compared in 7 mol• L -1 KOH solution by steady-state polarization and AC impedance technique. The results show that the composite-coating electrode is catalytically more active than Ni-W electrode. The electro- catalytic activities of the composite-coating electrode are attributed to the increase in the real surface areas and the decrease in the standard free energy of activation. The stability test of the composite-coating electrode shows excellent stability during long-term continuous electrolysis and od resistance against frequent power interruption on this electrode.

Polymerization of styrene and methylmethacrylate was conducted in the presence of seeds and microwave irradiation. The particles were characterized by laser light scattering and transmission electron microscopy. Making comparison between two kinds of microsphere formation processes, we have obtained some information on the mechanism of the particle formation. For polystyrene the process was mainly conducted on the seeds. However, for polymethylmacrylate at the lower concentration range, the process was mainly conducted in the solution, in contrary, at higher concentration, it occured mainly on the seeds.

CeO2 then films have been fabricated on stainless steel substrate heated at 700℃ in an oxygen ambient by pulsed laser deposition. SEM showed that as-deposited films are mainly com- posed of uniform nanocrystalline particles. Films were characterized by X-ray diffraction from which the oxygen deficient polycrystalline Ce6O11, with a modified monoclinic structure has been demonstrated. The electrochemical properties of the films were measured with cyclic voltammetry and galvonostatic charge /discharge techniques. Our results showed that the CeO2 film exhibits od cyclibility with a reversible capacity of 45mC. cm-2(in the range of 0.1 to 1.5V at current density 40μA•cm-2). It can be suggested that CeO2 thin film is suitable for the anode of Li rechargeable microbattery.

The reaction of FeCo2CO9(μ3-S ) with O [P(SCH2)2]2 ligand in mixed solvents of hexane and dichloromethane at 50℃ leads to the compound FeCo2 CO7 (μ3)-S) (O [PSCH22]2). The compound has been characterized by element analysis, IR, 1H NMR, MS spectra and a single crystal X-ray structure determination. Its structure consists, of a distorted tetrahedral core FeCo2S in which the Co(1), Co(2), Fe, and S atoms occupy a vertex of the tetrahedron respectively, and the P atoms of O [PSCH22]2 bonded to two Co atoms in their axial positions.

Using oscillation potential method, the energy and the bacteriostasis of some traditional Chinese medicine are studied. Medicine Qin Ⅰ and Xin Ⅱ have very high energy and od bacteriostasis. They can also eliminate free radical.

 A photoacoustic method to quantitatively measure the adsorption of CH_3OH on gas-solid interface is presented. The adsorption of CH_3OH on such commonly used materials as quartz, pyrex, polytetrafluoroethylene teflon, petheoroalcoxy teflon and polished stainless steel SS316 is measured. Kinetic simulation can explain the experimental results, thus providing a basis for the generalization of the experimental results. The adsorption property of the materials at reduced temperature is also studied.