超微半扁球电极的稳态电流理论及其验证

本文用苯醌在Ｍｃｌｌｖａｉｎｅ缓冲溶液（ｐＨ＝７．０）中的电化学可逆还原反应体系验证了超微半扁球电极上的稳态电流方程式，理论与实验结果相符，超微半扁球汞电极用电镀法制备。     

超微带电极上准稳态可逆波及其微分,半微分理论

本文推导了超微带电极上准稳态过程可逆波及其微分、半微分伏安曲线方程式，对曲线的性质进行了详细的讨论。在Ｋ４Ｆｅ（ＣＮ）６·ＫＣｌ体系中用超微金带电极对理论进行了验证，结果表明，理论与实验相符。     

超微电极上半微分电分析法

介绍了超微半球电极上具有简单反应时的半微分循环伏安理论。理论表明,超微电极上半微分电流与电活性物质的浓度成正比,并据此提出了一种利用超微半球电极上半微分曲线进行电化学分析测量的新方法。该法具有灵敏度高、分辨率好等特点。     

超微盘电极线性扫描伏安法准稳态准可逆波理论

本文提出超微盘电极上线性扫描准稳态准可逆伏安曲线表达式, 并用铂超微盘电极、(NH~4)~2Fe(SO~4)~2-1mol·dm^-^3H~2SO~4体系进行了验证, 理论与实验相符。     

线性扫描伏安法研究(Ⅲ)——超微盘电极上同时受扩散和电极反应速率控制的准稳态电流理论

本文提出了超微盘电极上受扩散和电极反应速率控制的线性扫描伏安法准稳态电流理论,对电流、电位曲线的性质进行了探讨,利用铂超微盘电极及Fe(Ⅱ)-1mol/LH₂SO₄体系进行了验证,并测定了标准电极反应速率常数(k_s)及转移系数(α)。用恒电位和线性扫描伏安法得到的实验结果与理论相符。     

纳米级超微电极的研究（Ⅰ）—超微带电极的研制,表征及应用

报道了纳米级超微带电极的制作方法,并分别用扫描隧道电镜、扫描电镜和光电子能谱对电极表面进行表征、用循环伏安法、计时电流法考察了电极的性能、将半微柱的扩散模型用于描述50nm以上的超微带电极,结果表明,超微带电极的带宽对电流变化影响不大,而非法拉第电流却正比于电极面积.用超微带电极可提高信噪比,测定亚铁氰化钾检测限可达5.0×10~(-7)mol/L.     

超微盘电极上准稳态可逆波导数和半导数伏安法理论

本文提出了超微盘电极上准稳态可逆波导数和半导数伏安法理论,对电流、电位的性质进行了详细的讨论.     

超微盘电极上阶梯扫描伏安法可逆波理论

本文报道超微盘电极上阶梯扫描伏安法可逆波理论,对电流-电位曲线的性质进行了讨论.利用K₄Fe(CN)₆·KCl体系进行了验证,实验结果与理论相符.     

超微盘电极线性扫描准稳态可逆波及其导数波理论

提出超微盘电极线性扫描准稳态可逆波理论, 对伏安曲线性质进行了研究,利用铂超微盘电极及K~4Fe(CN)~6-KCl体系进行了验证, 此外, 还对超微盘电极线性扫描可逆波的一次, 二次, 三次微分进行了理论探讨。     

超微盘电极上准稳态可逆波循环伏安法理论

本文提出了超微盘电极上准稳态可逆波循环伏安理论, 并对环形氧化还原波的性质进行了深入的讨论, 选择K~4Fe(CN)~6KCl体系在铂微盘电极上对理论进行验证, 实验结果与理论相符合。     

DFT calculation and Raman excitation profile studies of benzophenone molecule

Excitation profiles of different Raman bands of benzophenone molecule have been critically analysed. Structural and symmetry properties of the molecule in different electronic states have been investigated. The possibility of existence of an excited electronic state in the region bellow 200 nm has been explored. Calculations on isolated molecule in gas phase have been performed with the use of density functional theory to correlate the observed vibrational spectra. The time dependent density functional theory has used to determine the singlet excitation energies. The optimized structural parameters have also been computed.     

ESTIMATION OF THE OPTICAL PARAMETERS AND LIGHT GRADIENTS IN LEAVES: MULTI-FLUX versus TWO-FLUX TREATMENT

Abstract
Parameters of light propagation in plant leaves-absorption and scattering coefficients, asymmetry of scattering-have been estimated on the basis of measured transmission and remission as well as internal fluxes. This estimation has been carried through by solving the inverse problem of the 4-flux radiative transfer-a theory considering forward and backward diffuse as well as directed components of the overall radiation in a multiply scattering sample. Using the gained parameters, light flux gradients in a two-layered model leaf have been calculated at different wavelengths. Monte Carlo simulation of absorption spectra performed with the parameters obtained with this treatment is in a good agreement with experimental spectra, thus substantiating the theory. Parallel calculations with the two-flux (Kubelka-Munk) theory provide an estimation of the accuracy and applicability of this more simple treatment. Calculations have been performed for two different plants.     

A new theory for polymer/solvent mixtures based on hard-sphere limit

Based on hard-sphere limit of binary mixtures with different molecular size of components a theory has been developed for calculating activities of solvents in polymer/solvent mixtures. The theory considers various chain configurations for polymer molecules, varying from extended chain to the coiled chain. According to this theory the activity of solvent can be calculated from molecular weights (MWs) and densities as the only input data. The only adjustable parameter in the calculations, is the hard-sphere diameter of polymer, which provides useful criteria for the judgement on the chain configuration of polymer.The activity calculations have been performed for seven binary mixtures of polymer/solvent and compared with experimental data at various temperatures and for a varying range of MWs of polymers.The solvents in the mixtures were both of polar and nonpolar natures. The activity calculations for the same systems were performed by the well-known Flory-Huggins theory. Comparing the results of calculations with those of Flory-Huggins theory indicates that, the proposed theory is able to predict the activities of the solvent with good accuracy.The radius of gyration, excluded volume and interaction parameter for polymer chain have been calculated using the parameter obtained in the new theory. The calculated interaction parameter in the new theory, is interpreted in terms of attraction, repulsion and interchange energy of polymer and solvent in the mixture.     

ESTIMATION OF THE OPTICAL PARAMETERS AND LIGHT GRADIENTS IN LEAVES: MULTI-FLUX versus TWO-FLUX TREATMENT

Abstract— Parameters of light propagation in plant leaves—absorption and scattering coefficients, asymmetry of scattering—have been estimated on the basis of measured transmission and remission as well as internal fluxes. This estimation has been carried through by solving the inverse problem of the 4-flux radiative transfer—a theory considering forward and backward diffuse as well as directed components of the overall radiation in a multiply scattering sample. Using the gained parameters, light flux gradients in a two-layered model leaf have been calculated at different wavelengths. Monte Carlo simulation of absorption spectra performed with the parameters obtained with this treatment is in a good agreement with experimental spectra, thus substantiating the theory. Parallel calculations with the two-flux (Kubelka-Munk) theory provide an estimation of the accuracy and applicability of this more simple treatment. Calculations have been performed for two different plants.     

A CONFORMATIONAL ELASTICITY THEORY

A new statistical theory based on the rotational isomeric state model de-scribing the chain conformational free energy has been proposed. This theory can be usedto predict different tensions of rubber elongation for chemically different polymers, and theenergy term during the elongation of natural rubber coincides with the experimental one.     

Coherent interactions of dyes assembled on DNA

The optical behavior of an organized dye assembly is different from that of the isolated dye; this difference is explained using molecular exciton theory. The theory predicts that mutual orientation, the number of dyes in the cluster, and combinations of different dyes should display given characteristic spectroscopic behaviors due to coherent interactions. Comparison of theoretical predictions with experimental results has been limited so far. One of the reasons is the absence of a rigid and well-organized system that can control the orientation and size of the dye assembly. Recently, the DNA duplex has been used to assemble chromophores in a programmed manner. Use of DNA allows organized dye assembly with a given size and particular orientation. In this review, we evaluate the spectroscopic behavior of the H-type aggregate based on molecular exciton theory and compare it with actual dye assembly with DNA duplex. Furthermore, we demonstrate the importance of coherent interactions on the observed optical properties of dyes assembled in a DNA duplex.     

F-N=C→F-C≡N的动力学及产物的振动态分布

用数值方案，在RHF／3－21G分子轨道从头算法的水平上，得到了氟化异氰FNC到氟化氰FCN重排反应的反应途径（内禀反应坐标IRC）．沿着IRC；讨论了反应过程中体系几何构型的变化，计算了沿IRC运动与垂直于IRC简正振动之间的耦合常数（BK，F），各振动模式对应的频率（ωK），使用统一的半经典徽扰和无限级突然（SCP－IOS）近似理论计算了在一定能量下产物的振动分配.结果表明，在过渡态后，耦合常数（BK,F）的大小强烈地影响产物的振动态分布,另外用传统过渡态、变分过渡态理论及相关的隧道效应校正计算了该反应的速率常数.     

Adsorption affinity of certain biomolecules onto polymeric resins: Interpretation from molecular orbital theory

Molecular interactions have been studied for adsorption of certain biomolecules in aqueous solutions using two different types of polymeric resins as adsorbents. Molecular modeling study is based on molecular orbital theory. Adsorption affinity expresses as the slope of the linear region of the isotherm for a solute is found to be different for different adsorbents, and this difference can be interpreted from the differences in sorbent surface chemistry and morphological structure. The adsorptive interaction on the polymeric resins computed on the basis of frontier orbital theory seems to correlate well with the experimentally measured adsorption affinity. Electronic states of adsorbent and adsorbate were calculated using the semiempirical molecular orbital (MO) method from which energy of adsorption in aqueous solution was estimated. It was found that charge transfer interaction plays an important role in the adsorption of certain biomolecules on aqueous solution. The experimentally measured enthalpy of adsorption seems to correlate well with the adsorptive interaction energy computed from molecular orbital theory.     

Bis(merocyanine) Hetero-Folda-Dimers: Evaluation of Exciton Coupling between Different Types of π-Stacked Chromphores

Exciton coupling between different types of chromophores has been rarely investigated. Herein, a systematic study on the exciton coupling between merocyanine chromophores of different conjugation length with varying excited state energies is presented. In this work well-defined hetero-dimer stacks were obtained upon folding of bis(merocyanine) dyes in nonpolar solvents. They show distinctly different absorption properties in comparison with the spectra of the single chromophores, revealing a significant coupling between the different chromophores. The simulated absorption spectra obtained from time-dependent density functional theory (TD-DFT) calculations are in good agreement with the experimental spectra. Our theoretical analysis based on an extension of Kasha's exciton theory discloses strong coupling between the dyes’ transition dipole moments despite of an excited-state energy difference of 0.60 eV between the chromophores.     

球壳粒子悬浮系模型化研究——内部相参数对介电谱影响的数值模拟

在Hanai理论基础上对球壳粒子悬浮系的介电模型进行了模拟研究,通过用C++的复数类对理论公式的程序化,建立了介电谱的介电参数与体系内部相参数的关系.所得的解析解可方便地模拟介电弛豫谱依不同相参数的变化曲线,计算并分析了内部参数对介电谱的模式以及介电参数的影响因素.