A method of combining laser ablation and molecular flow was used to study the reaction of metal ions with organic molecules in the gas phase. The reactive products of nickel ion with n-alkanes were observed by the time of flight mass spectrometer.

A combined system of Raman spectroscopy and STM has been set up, which enables the two techniques to in-situ study electrochemical interfaces simultaneously, An optical fiber head carrying one excitation fiber and five collection fibers can be adjusted to approach to an advanced originally designed STM unit so that the STM tip above the sample electrode are surrounded by the sir fibers. The strong thermal interface by the laser illumination was avoided with the short acquisition time for SERS measurements by using optical multichannel analyzer. In-situ SERS spectrum of SCN- adsorbed on Ag electrode surface has been simultaneously recorded during STM imaging. The STM imaging taken before, during and after the SERS measurements have drifted from each other within 5%, which shows that the combined system is of satisfied over all stability.

The influence of solvent porperties on the inner layer capacity C1(σ)for electrode/solution interface is analysed by means of curve-fitting to hypothetic C1(σ)variance based on the model of dipole orientation distribution presented in previous papers[1,2].The profile of fitting curve exhibits one or two peaks in the variation of C1 with σ (surface charge density), corresponding to two main types of idealy C1 (σ) curves. However, the shape of C1(σ)courve would be deformed due to the effects of molecular polarization, the difference of dipo1e orientation energies relating to different orientated states and the interaction between dipoles in solvent monolayer at electrode/solution interface. Therefore the characteristic variation of C1(α) profile can be predicted by the solvent natures for variously real electrode/ solution systems.

The electronic structure and catalytic properties of heteropoly anion with high content of vanadium （NiV13O38）7- have been calculated for the first time by SCCDV-Xα method. The results show that （NiV13O38）7- is a better catalyst than anion of Keggin structure scuh as （PMo12O40）3-. The strength of bonds in （NiV13O38）x- has been discussed, and a conclusion has obtained that the bonds which are formed by oxygen with vanadium are stronger if the number of coordination of oxygen is smaller. In addition, the distributions of frontier orbitals, the HOMO and the LUMO have been analysed and concluded that Ni, V, Ot (which coordination number is one), Ob (which coordination number is two or three), central oxygen (which coordination number is five) are all of the activity centres catalysis.

In this paper , based on ab initio (3-21G) SCF MO with gradient technique, the intrinsic reaction coordinate (IRC) of the rearrangement reaction F-N=C→F-C≡N has been traced by using numerical method. Along the IRC, the variations of the relative positions of different atoms in this system, the coupling constants between the IRC and vibrations ortho nal with it, and the vibrational frequencies have all been investigated. The product vibrational state distributions of the rearrangement reaction have been calculated at different energies by using the semiclassical perturbation (SCP)-infinite order sudden (IOS) approximation, the calculated results of the distributions are affected greatly by the magnitude of coupling constants (BK,F). The theoretical rate constants in the conventional transition state theory, variational transition state theory and with tunneling corrections have also been calculated in this paper.

The energy transfer reactios from He(23S) to CH3Cl and CH3I have been studied in a beam-gas condition by observing the emission of the excited state products. The formation rate constants of CH(A), CH(B) and CH(C) produced by He(23S) with CH3Cl or CH3I were determined. The nascent rovibrational distrbution of CH(A2△, v'= 0 - 2) and CH(B2 ∑-,V' = 0) from above reactions were obtained by a computer simulation of CH(A - X, B - X) emission. The experimental results showed that the major of the reaction available energies is deposited into the translation energies of the products. The mechanism of the energy transfer reactions from He(23S) to CH3Cl and CH3I were also discussed.

We describe a new trail-and-error direct method procedure called STEP. A set of strong reflections, sufficient to solve the structure, is divided into a hierarchy of smaller soluble and connected sub-systems. After having determinable system, we apply three-phase relationship of system to establish the system phase super solution equations. Then, by means of trail and error method, find out phases satisfying the equations.
A new overall figure of merit t XDFOM, has been found to be very effective in picking up a correct solution and the procedure is stopped whenever XDFOM exceeds 4.0 in value.
The program system of STEP, called SYSTEM 90, has been completed, and tested by four difficult known structures and one difficult unknown structure. Satisfying structure models are shown in the E maps. Finally, we mentioned the four SYSTEM90's features which are different from other direct method program. It has been shown that SYSTEM 90 is very powerful to determine difficult structures.

Poly (2,5-dimethoxyaniline) (P25DMAn) powder and film have been synthesized respectively by chemical and electrochemical methods. These polymers were characterized by elemental analysis, FTIR, UV-VIS spectroscopy, electrical conductivity measurement and cyclic voltammetry. The structure of P25DMAn is closed to that of polyaniline, with monomer units linked through the nitrogen atom and para-positions. P25DMAn can be dissolved in a variety of organic solvents (THF. CH2C12, CHC13, DMSO, DMF, et al.). The polymers exhibite excellent environmental stability, high electrical conductivity and electrochemical activity. The polymers have a attractive application potential as an electrode material.

Based on the experimental data of crossed collisions of He and Ne atomic beams, the He-Ne interatomic potential has been derived by the inversion scattering theory. The obtained potential exhihits proper characters of weak van der Waals potential, that is, strong repulsive in the short range, weak atrractive similar to bowl in the intermediate range and vanish in the long range. This potential can produce correct results in od agreement with experimental data.

Calorimetric Titrations in anhydrous acetonitrile at 298.15K have been performed to give the complex stability constants and thermodynamic properties for the complexation reactions of sodium thiocyanate and potassium thiocyanate with dibenzo-18-crown-6(Ⅰ), dibenzo-20-crown-6 (Ⅱ) and dibenzo-22-crown-6(Ⅲ ). The complex stability constanta, reaction enthalpies and (entropies were calculated directly by using calorimeter connected to an CA-033 microcomputer. Data analyses assuming 1:1 stoichiometry were sussessfully applied to all of the crown ether-cation combinations employed. The thermodynamic parameters obtained and examination of CPK molecular models reveal that the less-symmetrical arrangement of donor oxygen induced by increasing methylene in dibenzo-18-crown-6 molecule and lead to an unfavorable conformation for complexation compared with parent crown ether. The complex stability constants are lower than those of dibenzo-18-crown-6(Ⅰ) for the ligands (Ⅱ ) and (Ⅲ) with Na+ and K+ but the relative cation selectivity for K+/Na+ are increased respectively. The effects of molecular structure of benzo crown ether and cation diameter upon complex stability are discussed from a viewpoint of thermodynamics.

The kineties and mechanism of oxidation of α-alanine by diperiodatocuprate (Ⅲ) ion was studied by spectrophotometry in alkaline medium. The reaction rate showed first order dependance in oxidant and 1.25 order dependance in α-alanine. It was found that the pesudo first-order ([Ala].>> [Cu(Ⅲ)].) rate constant kobs increases with the increases in [OH] and decreases with the increases in [IO]. The linear relationships between [Ala/kobs and 1/[Ala] and between 1/kobs and [IO] were observed in our experiment. There is a positive salt effect. Under the protection of nitrogen gas, the reaction system can induce polyn1erzation of acrylamide. A plausible mechanism involving free redicals has been proposed. The rate equations derived from the mechanism explained all the experimental results satisfactorily. The rate constant activation parameters of rate determing step have been calculated.

The decomposition of neopentane has been used as a probe reaction to test the acid strength of zeolites with different composition and framework structures. For a series of dealuminated HM zeolites, the acid strength increases first and then decreases as the Si/Al ratio of the zeolites is increased. The strongest acid strength appears at Si/Al ratio 8.1. For zeolites with different framework structure, the acid strength is in the order of HM>Hβ >HSY>HZSM-5≈HZSM-12. Changes in acid strength are discussed in relation to structural properties of the zeolites.

The negative ion time-of- flight mass spectra of C60 benzyl derivative and C60/polystyrene mixtures were investigated by UV laser desorption. We found that the aggregation of C6o in derivatives and ndt1lres was very different. The mechanisms of the coalescence of C6o and the growth of C60 by capturing small carbon clusters were discussed. We thought that in derivatives the nascent C60 formed from the rupture of the radicals can easily coalesce into large fullerenes through co1lisions, while in mixtures C60 and small carbon clusters can grow into large fullerenes only when C60 and small carbon clusters were in proper ratio, but no coalescence of C60 was observed.