The excited vibrational states of the ozone molecule are studied using the vibrationally self-consistent field-configuration interaction (SCF-CI) procedure. In order to reproduce the observed vibrational band origins well, the potential energy surface for the electronic ground state of O3 is optimized using the recently observed vibrational band origins up to 4400 cm-1. The root-mean-square error of this fitting for the 30 observed vibrational energy levels is 0.47 cm-1. All the calculated band origins are within 1.0 cm-1 of the observed values.

The end-group dominated molecular orientation in the azobenzene self-assembled monolayers (SAMs), CnAzoC2SH (n=1-4), on ld was evaluated for the first time by grazing incidence reflection absorption FTIR spectroscopy (RA-FTIR). All these azobenzene SAMs have highly-organized and closely-parked structures, with the molecule tilting away gradually from surface normal direction with the increase of end group alkyl length.

An interfacial oscillation phenomenon in the system of dodecyltrimethylammonium bromide, water and nitroethane, induced by the solutal Maran ni effect is observed. A simple model based on the equilibrium of the interfacial adsorption is analyzed, in order to give a detail mechanism of this phenomenon. The result shows that the origin of this interfacial oscillation is the appearance of an interfacial flux induced by the solutal Maran ni effect, which is the composite result of the solutal interfacial adsorption and the difference of the solute diffusion in the two phases.

Excited states of the acetyl radical (CH3CO) have been studied by means of theoretical and experimental methods. The four low-lying excited states (A 12A″, B 22A′, C 3'A′, and D 22A″) and their vertical excitation energies have been calculated at the MP2 and MRSDCI levels. Thermal decomposition of the ground state of CH3CO and photodissociation of the first and second states (A 12A″ and B 2'A′) have been investigated by Time-Resolved Fourier Transform Infrared Emission Spectroscopy. Vibrational products CO(ν) have been observed. The first electronically excited state (A 12A″) of CH3CO is a bound state, and the second electronically excited state (B 22A′) of CH3CO is a predissociation state.

In the flowing afterglow system, strong emission spectrum of IF(B-X) has been observed from the reaction of F atoms with Iodine molecules. The IF(B) vibrational distribution was measured, it has a striking similarity to that of F atoms with other iodide flames, being Boltzmann for the lower vibrational levels (v' <5), but having an excess population for the higher levels. In addition, the IF(B) intensity shows a quadratic dependence on fluorine atom concentration. These results lead us to suggest that the simple three-body recombination of a ground state fluorine atom with an excited state iodine atom is the origin of the IF(B) in this reaction.

A mathematical model for electrochemical impedance spectroscopy (EIS) of metal hydride electrode bas been proposed. This model predicts how some parameters such as the capacitance of electrical double layer Cd1, the diffusion coefficient D, the equilibrium constant Keq and the rate constant of adsorption reaction, the depth of discharge (DOD) affect the electrochemical impedance spectroscopy (EIS) of metal hydride electrode. Moreover, this model is consistent with experimental results.

The microscopic structures of methanol-cyclohexane system at different pressures are studied by the Monte Carlo method, and the results show that the significant aggregation of methanol molecules and methanol clusters with the largest size are found in the vicinity of the solution's critical point. It is also found that the enhanced solute-solvent clustering occurs below the solution's critical point or subcritical point.

The AM1 semi-empirical quantum mechanical method has been used to calculate the mechanisms for growth of diamond (111) hydrogenated surface by using acetylene molecule as growth species. The enthalpy of formation (ΔfH) of each step in the growth reaction pathway are obtained. The results show that acetylene can greatly contribute to the growth of diamond and that acetylene is an effective diamond growth species.

3-chloropropionic acid and 2-chlorobutyric acid elimination processes have been studied by semi-empirical MO theory AMI method. The calculated results are consistent with the experimental reports and can be summed up as the following two points: (1) 3-chloropropionic acid gas-phase elimination is a parallel pyrolytic process and occurs via a concerted process with a four-membered cyclic transition state or via a two-step process with a six-membered and a four-membered cyclic transition states. The former is easier to proceed. (2) 2-chlorobutyric acid elimination proceeds in terms of a four-membered cyclic transition state or a five-membered transition state. The former is a concerted process. The five-centred transition state forms an intermediate and eliminate CO further. It is more favored than the four-centered transition state in a dehydrochlorination process.

The B-P-O catalysts with different P/B ratios from 0.8 to 1.3 were prapared and characterized. X-ray diffraction showed that B and P were of tetrahedral structure and Raman spectroscopy indicated that the catalysts with P/B>1 are abundant in P2O5 on the surface while the catalyst with P/B<1 is abundant in B2O3 on the surface. Microcalorimetric adsorption of ammonia, water and dimethyl ether(DME) was performed respectively to evaluate the surface acid properties of these catalysts. It was revealed that the catalyst with P/B<1 exhibited similar initial heat of adsorption of ammonia as γ-A12O3. However, the catalysts with P/B>1 displayed unusual low heat for the adsorption of ammonia. In addition, the curve of differential heat versus coverage of the ammonia passed through a maximum for the catalysts with P/B>1. According to the results of microcalorimetric adsorption of water, the above behavior can be explained by the dissociative adsorption of ammonia. This demonstrated that ammonia may not be a proper probe molecule for titration of acidity on B-P-O catalysts. Further study by using DME for the microcalorimetric adsorption showed that the surface arid strength measured in terms of initial adsorption heat increased with P content in the B-P-O catalysts.

The thermally stimulated current of polypropylene is studied using methods of linear and step rising temperature, frozen charges, and residual polarization. For α and β peaks, the frozen charge method gives excellent resolving power and symmetry line shape. There are contributions of fast and slow polarization mechanisms to the thermally stimulated current, but the line shape is determined mainly by the slow mechanism. The slow polarizations originate from the interaction of the segment movement in a long chain with the bounded space charges.

Two-dimensional 1H exchange spectroscopy was applied to study of the ligand exchange kinetics of the complex [Sn2(μ-OH)2Cl6(DMF)2]•4DMF in DMF-d7 solution. The exchange rate constants for the ligand H2O and DMF between free and coordination states were evaluated.

Gas phase adduct of endohedral rare-earth fullerenes Nd@C82 with the ion system of benzene- [Nd @ C82-C6H6] + was observed for the first time by ion-molecular reaction under chemical ionization condition. The possible reaction passageway and molecular structures of this gas phase adduct were discussed and a parallel “reversed umbrella” π-π interaction complex of the [C6H6]+ ion reacting with the neutral rare-earth fullerenes Nd@C82 was considered to be much reasonable. The experimental result indicated that endohedral rare-earth fullerenes has relatively active relativity and aromatic properties similar towards benzene molecular ion in gas phase.

The production mechanism of Cu/Cl binary clusters were investigated by laser vaporization of CuCl, CuCl2, CuCl2•2H2O by time-of-flight mass spectrometry. We found that lager cluster size can be detected by using CuCl2•2H2O solid pellets than CuCl2 and CuCl. Only Cu+(CuCl)n, (CuCl)n, n <8 were observed when 532 nm laser vaporized the CuCl. We also found almost the same cluster using CuCl2 and CuCl2•2H2O in the same mass range, deficit Cu clusters were dominated for clusters with more than five Cu atoms when using CuCl2, CuCl2•2H2O compounds. The relation of relative intensity In2/In-1In+1 vs. different size of clusters were almost the same using different compounds above. (CuCl)3+•(CuCl) 6+ ions in (CuCl) n + series, and Cu6Cl5+ in Cu(CuCl) n + series have special stability. The magic number observed above are different from those of alkali halide (MX) clusters, hexa nal structures were proposed for the above magic number clusters.

CrO3/NaY and CrO3/NaM zeolite systems have been studied by X-ray diffraction (XRD). CrO3/NaY(or CrO3/NaM) samples with various amounts of CrO3 were prepared by mixing CrO3 and NaY(or NaM) in dry atmosphere, and by baking at 170 ℃ for 24 hours. The results showed that CrO3 could disperse spontaneously onto NaY, NaM zeolites as a non-crystalline layer during baking. The framework of NaY and NaM zeolites was destroyed by the dispersed CrO3 because of the strong surface interaction. The crystallinity of NaY(or NaM) decreased with the increase of CrO3 loading.

Thin film light-emitting diodes with organic/inorganic heterostructure in which ZnO:Zn layer was used as electron transporting and hole blocking layer, PDDOPV, Poly(2,5- Didodecyloxy-1,4 Phenylenevinylene ) was used as hole transport and emission layer have been successfully prepared. Comparing to single layer device, the luminescent efficiency of bilayer device is improved about twenty-six times, the emission spectrum's peak wavelength shifts to short wavelength, the half width at full maximum (HWFM) widens. The improvement of luminescent efficiency is due to the insertion of ZnO:Zn layer.

Time-of-flight mass spectrometry was used to investigate negative Mn-O clusters produced by 532 nm laser vaporization of MnCO3 solid pellet. Five series MnxOy-, x = 1-33, y - x= 0,1,2,3,4 cluster ions were observed. For cluster ion MnxOy with x >5, the mean valences of Mn atom in cluster MnxOy ions is 2.4±0.1, and is almost unchangeable with the size of cluster from x=5-25. The relative intensity of the observed peaks with the same x but different y, can be well fitted by a binomial distribution, for x= 5-12 clusters. All the observed information indicate a gas-phase MnO, MnO2 molecule aggregation mechanism for the production of these oxygen-rich cluster ions.

Mass-selected C60 beam produced by laser ablation was accelerated and bombarded the (0001) surface of highly oriented pyrolitic graphite and (111) surface of ld single crystal. The samples were characterized by STM. The STM images showed that, the deposited species collapsed and formed planar structure on the solid surface, but the collapsed species were not dissociated and well oriented on the surface. Both positive and negative C60 ions were observed in the desorption mass spectra, confirming that the species collapsed on the solid surface are still the C60 clusters.

Electrochemical-ESR technique (ex situ method) with spin traps phenyl tert-butyl nitrone (PBN) and 5,5-dimethyl-1-Pyrroline-1-oxide (DMPO) has been applied to the detection of radical intermediates produced during electroreduction of propargyl alcohol (PA) at platinized platinum electrode in an acidified alcohol-aqua solution. Propargyl radical and H have been detected by PBN and DMPO, respectively. As a result of the discovery of these radicals, an evidence for a radical mechanism of the electroreduction of PA put forward by some authors might be obtained beyond all doubt.

The basicities of aluminated zeolites βhave been investigated by FTIR spectra of chemisorbed pyrrole. The NH-stretching frequency of pyrrole adsorbed on the samples shifts towards lower wavenumber as the St/Al ratio is decreased and correlates well with the negative charge on the framework oxygen calculated from the Sanderson electronegativity equalization principle, revealing zeolite β to possess a stronger overall basicity after alumination and, therefore, the alumination to be an effective method to improve the basicity. It is also found that the heterogeneity of basic strength occurs and some stronger basic sites appear after alumination.