The process of electron transfer (ET) from benzenitrile radical anion to carbon dioxide is studied by the quantum chemical semiempirical AM1 and ab initio methods on 3-21G and parlization 6-21G* levels. The results showed that the donor-to-acceptor distance in the precursor is 0.2728 nm for AM 1, 0.2479 nm for UHF/3-21G and 0.2769 nm for UHF/6-31G*. In such a short distance, the HOMO in donor and LUMO in acceptor will approach and overlap considerably, which correspondes to a nonneghgrble interaction between the donor and the acceptor. It showed that this ET reaction is not a simple out-sphere but rather an inner-sphere process, the violation of Marcus theory for this reaction can therefore be explained reasonabley. The binding energy of the Precursor is calculated to be 0. 19 eV for AM1 and 0.26 eV for ab initio 6-31G* level.

Using the discrete-variational (DV-X_α) method, the electronic structures of TiC ideal crystal, carbon vacancies and Nb doped defect structure were investigated. We used the clusters to imitate the ideal crystal, C vacancies and Nb doped defect structure. The local density functional equation was self-consistently iterated by using SCM-DV-Xα method. The Fermi level lies between the two peaks in our results, where the DOS value is not equal to zero. This suggests the origin of the conductivity of TiC. For the vacancies cluster a peak was found near the Fermi level, thus the vacancy has the advantage of improving the conductivity of TiC. We also found a small peak near the Fermi level in the case of Nb doped cluster. Doping Nb also is beneficial to the conductivity. The influence of the boundaries of the clusters on the result was taken account of in the calculation. An environmental potential was used to eliminate the charge transition. On comparing our result with those of other authors, we found our results are well consistent with the experimental results.

In this paper, heat of chemisorption and surface bond energies of diatomic molecules (H2, O2, CO) on some transition metals surface are empirically calculated based on the modified Pauling's equation, i.e.,
EM-A,S=(αEM-M+EA-A,S)/2+23(X-βXA)2
where XM is a newly defined electronegativity of solid matal atom by the author. These surface bond energies will be useful for understanding the nature of catalytic surface reaction.

 The orientationally ordered structure in C60 crystal under various pressures has been investigated by using the model of classical molecular interaction. The energy difference and the energy barrier between two orientations obtained have been developed to study the pressure dependence of the occupation probability of two orientations and glassy transition temperature in thermal equilibrium. The result is in agreement with the experimental one.

One method to improve efficiently polyaniline's electrochemical properties is the comixing of polyaniline with disulfide disulfonic acid. When doped with disulfidedisulfonic acid, polyaniline's electrochemical activity is greatly improved. The bondage-S-S-of the dopant coparticipates oxidation-reduction reaction with polyaniline in the same area, thus polyaniline's capacity and charge-discharge cyclibility are improved.

 A niobium oxide thin film was obtained by oxidizing Nb(110). UPS was used to characterize the adsorption of methanol, water and ethylene on this film at different temperatures. The results show that at 140K, methanol and water chemisorb associatively at all coverages, while ethylene chemisorbs at low coverages and physisorbs at high coverages. At 300K, these molecules adsorb dissociativelly. The adsorption on surface defect centers is stronger: molecules are adsorbed on these sites first, and are also more affected by the adsorption. Nb5+ is the main adsorption centers on the surface, but oxygen ions on the surface are also adsorption centers.

 Several ubiquinone, plastquinone analogs with long alkyl side chain were studied on the Langmuir-Blodgett(LB) film formed on the indium tin oxide glass by cyclic voltammetry. Their electrochemical action were affected by the structures of quinonering . The different mechanism of electrochemical reaction of the ubiquinone and plastquinone analogs on the LB film were proposed.

A computer program has been developed for calculating thermal rate constants of unified statistical theory by the multi-dividing surface method. The flux integral N(E,S) along IRC is obtained by counting the discrete vibrational and rotational energy levels at energy E through the usual step-function, which is based on IRC information calculated by ab initio method. The al rithm and program are described in detail. The program has been successfully applied to the classical reaction H2+H.

The solubilities refraction indices and densities of the saturated solutions of the titled quaternary systems at 25 ℃ have been investigated for the first time and thier solubility diagrams, property diagrams hare been constructed.
In the solubility diagrams, there are five crystallization regions corresponding to KCl,MgCl2-6H2O, CO(NH2)2, MgCl2.4CO(NH2)2-2HaO and MgCl2•CO(NH2)2•4H2O, respectively for KCl-MgCl2-CO(NH2)2-H2O system, four crystallization regions corresponding t0 K2SO4,MgSO4•7H2O, CO(NH2)2 and K2SO4.MgSO4•6H2O, respectively for system K2SO4-MgSO4-CO(NH2 )2-H2 O system.

High quality MCM-41mesoporous silica molecular sieves were synthesized in high yield via improved S+X-I+ assembly pathway, by using cetylpyridinium bromide(CPBr) as template and tetraethyl orthosilicate(TEOS) as silica source. The calcination process of as-synthesized samples was optimized on the basis of TG-DTA results. Thus typical MCM-41 sample obtained was characterized by powder X-ray diffraction(XRD) and N2 adsorption-desorption techniques. The effects of CPBr, TEOS, HCl and H2O contents on the MCM-41 mesostucture, as well as the mechanistic steps involved in the formation of the mesophase were also investigated by XRD. It was found that. the titled crystal phase was developed through lamellar to hexa nal mesophase transformation.

 SiO2 and Cr2O3 supported Cu catalysts were prepared by Solvated Metal Atom Impregnation (SMAI) method. XPS measurement showed that Cu on both supports almost totally exists in zero valent state- X-ray broadening measurement showed that the Cu particle sizes in-creased as the Cu content increased. The catalytic activity for CO hydrogenation of Cu catalysts were related to the supported Cu particle sizes and Cu valent states. Cr2O3 had promotion effect on Cu catalytic activity. The catalytic activity of Cu catalyst supported on Cr2O3 decreased as Cu partical size increased, while witll SiO2 as support, Cu particle size had no effect on the activity. Zero valent Cu0 was the active center for CO hydrogenation.

Linear sweep voltammetry has been used to study the electrochemical behavior of transition metal structural units Co(PPh3)2Cl2 and Co(PPh3)3Cl in DMF solution with 0.1mol L-1Et4NClO4 on Pt electrode. The results suggest that Co(Ⅱ) is reduced to Co(Ⅰ) at the first step and the process is reversible. The Process of Co(Ⅰ) reduced to Co(0) subsequently is irreversible. The Co(Ⅰ) is not stable in solution and is oxidized easily to Co(Ⅱ).

The catalysis of O/W microemulsions of cetyltrimethylammonium bromide(CTAB),butyl alcohol, benzene and water to the hydrolysis of 2,4-dinitrochlorobenzene(DNCB) was studied. Hydrolysis of DNCB in microemulsions under normal temperature and normal pressure was realized. The results showed that the rate constants of hydrolysis of DNCB decreased with the increase of benzene content and the ratio of cosurfactant to CTAB. As cosurfactant, t-butylalcohol is better than n-butyl alcohol for the reaction.

The surface adsorption and micellization of the mixed aqueous solution of C7FNa-Et4NBr system have been studied by the determination and analysis of surface tension-concentration relation. The results show that (1) the surface activity of C7FNa could be greatly enhanced due to the addition of Et4NBr(in comparison with the addition of inorganic salt, NH4Cl)By analyzing the results of surface adsorption data and the characteristics of relevant components, the rational explanations for this phenomenon have been made;(2)the thermodynamic functions for the mixed system,ΔG?,ΔH? and ΔS? have been obtained by utilizing the mass action law model of micellization; the rules of these quantities are quite similar to the case of a common single surfactant.

A polyglycol solution containing different molecular weight PEG components was chosen as test solution. By comparing the results obtained by conventional gel permeation chromatography GPC(water as eluent, sample solution as injected solution)and Eluent-GPC (PEG sample solution as eluent, the concentrated sample solution ,diluted sample solution, water, and sample solution itself as injected solution respectively), the advantage and potential practical usage of Eluent-GPC were discussed.

The multiphoton ionization (MPI) of diethylamine is first reported in this paper. A time-of-flight mass spectrometer was used in the experiment under collision-free condition. MPI mass spectra were measured in the region of 464 ～486 nm using a dye laser and at double frequency of a Nd:YAG laser. Molecular ion was created through resonance enhanced multiphoton ionization (REMPI) via Rydberg states. Fragment, ion distribution was formed through “ladder switching” process. The experimental demonstration of the process is reported for the first time by the discussion of dependence of ion relative, abundance on laser wavelength and energy. The competition between further up-pumping and fragmentation of Parent ion also exists, and higher laser intensity favors the former.

The effect of CO on methanol synthesis from CO2 hydrogenation over Cu-Zn-Al catalysts have been investigated by TPSR-MS techniques and evaluated by testing the catalytic performance. The results indicated that CO can Occupy part of CO2 adsorption site on the catalyst surface to restrain the reverse water gas shift reaction and promote methanol synthesis in CO2hydrogenation . Therefore it increases the methanol selectivity and yield from CO2 hydrogenation.

Taking soil colloid and hydrated silica (quartz sand) as the experimental material, the comparative study has been made on the kinetics of ion diffusion and ion exchange in charged colloid and charged coarse disperse systems. The results showed that ion exchange kinetics in the two systems conform to the kinetic law of ion diffusion. Besides, through this comparative study on the kinetics of ion exchange and ion diffusion, a method has been advanced theoretically to estimate the quantity of adsorbed ion that is located in the inner of the Helmholtz layer. As far as hydrated silica is concerned , there were about 33 per cent of the total adsorbed quantity of Mg2+that were located in the inner of the Helmholtz layer under the given experimental conditions, bu tfor soil colloid the percentage was only 7.5.

 By the reaction of Co2(CO)8 with 2-thiohydantoins S-CNHC(O)C(R1) (R2)NC(O)R3(HL), a new cluster with formula Co3(CO)7 (μ3-S) (μ3, η2-S CNC(O)C(CH3)2N C(O)CH3 has been prepared.
The cluster has been characterized by elemental analysis, IR, 1H NMR and MS spectroscopy. The crystal structure of the cluster has been determined by X-ray single crystal diffraction method. The crystal of the cluster is triclinic, belonging to space group P1 and the cell parameters are as follows: a=8.456 (3), b=11.534(3), c= l1.990(4)A, α=107.36(3), β=108.44(5), γ=90.,18(3)°. The structural analysis shows that this molecule contains a tetrahedral cluster framework Co3S and2-thiohydantoin as bridging ligands links up with two cobalt atoms of the framework by S- and N-atom thus -a five member ring of Co2 NCS has been formed.