Baryon-Baryon correlations at small relative momentum in Neon- and Argon-nucleus collisions betweenE/A=200 and 1000 MeV

Two-proton correlation functions at small relative momentum have been systematically studied with the large solid angle detector DIOGENE at Saturne for interactions induced by Ne and Ar beams on various targets, and incident energies per nucleon ranging from 200 to 1000 MeV. From these distributions, informations on the space-time structure of the source have been derived as a function of the centrality of the collision, the target-projectile combinations and the incident energy, using the model of Koonin. Special attention has been devoted to take into account all experimental biases in order to get the distorted theoretical correlation curves before comparison to the experimental data. Other interesting conclusions have been obtained when comparing the extracted source radii to the dimensions of the overlapping volume of target by projectile in a pure geometrical model of the collision (clean cut geometry). Some results concerning fragment-fragment small angle correlations are also presented.     

Ueber die Anwendbarkeit der Kjeldahl'schen Stickstoff bestimmungsmethode

Ohne Zusammenfassung     

Spectroscopy of X2Y4 (D2h) molecules: tensorial formalism adapted to the O(3)⊃D2h chain, Hamiltonian and transition moment operators

A tensorial formalism adapted to the case of the X₂Y₄ molecules with D_2h symmetry has been developed in the same way as in the previous works on XY₄ (T_d) and XY₆ (O_h) spherical tops and XY₅Z (C_4v) symmetric tops. Here, we use the O(3)⊃D_2h group chain. All the coupling coefficients and formulas for the computation of matrix elements are given for this chain and used in the case of the Hamiltonian and transition moment operators.     

Simultaneous Determination of Force Constants and Dipole Moment Derivatives of Methane

The expressions of the effective Hamiltonian and dipole moment spectroscopic parameters in the tetrahedral formalism are used simultaneously to fit the force field and dipole moment derivatives of the methane molecule. Data, the so-called “observed parameters,” are the values of the spectroscopic parameters determined from the frequencies and line strengths analyses. The ambiguities of most parameters (in the polyad scheme) are treated consistently with the Hamiltonian reduction chosen in the frequency analyses. As an illustration, the method is applied to the tetrahedralXY₄isotopic species only. The quadratic and cubic force field constants have been determined in addition to the linear and six of the seven quadratic dipole moment derivatives. The observed parameters are reproduced with a standard deviation of 4%. The results are compared with previous works and it is moreover shown that the introduction of the dipole moment data removes some correlations between the force constants.     

DFT and TD‐DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models

We report the calculation of liquid‐phase infrared (IR) and ultraviolet (UV) spectra in the framework of the solute's response to the reaction field of several solvents. In particular, we compare these two properties for the multipolar expansion model developed in the Nancy continuum model (NCM) and the polarized continuum model (PCM) scheme developed in Pise and Naples. All calculations are carried out at the (TD‐)DFT/6–311G(2d,2p) level of theory. The cavity size used for modeling the solute effects on the IR and UV spectra are examined. To calibrate the solute cavity size, we have investigated the IR spectra of coumarin and of a set of 14 additional solutes of different size and polarity in several dielectrical surroundings. It turns out that: (i) PCM and NCM present an identical behavior when a common cavity is used to calibrate the models; and (ii) for both NCM and PCM models, the IR spectra are highly sensitive to the solute and solvent polarity. The UV/VIS investigation of coumarin derivatives demonstrates that both models provide close estimates of λ_max independent of the solute cavity size. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

Pt(111)单晶电极上乙二醇解离吸附反应动力学

运用电化学循环伏安和程序电位阶跃方法研究了乙二醇在Pt(111)单晶电极上的解离吸附过程.动力学研究的定量结果指出,乙二醇解离吸附反应的平均速率随电极电位变化呈火山型分布,其最大值在0.10 V(vs SCE)附近.测得在含2×10－3 mol•L－1乙二醇的溶液中,最大初始解离速率vi为4.35×10－12 mol•cm-－2•s－1.     

Longitudinal NLO properties of C2H2, HCCF,and C2F2: Electron correlation and vibration effects

Electron correlation and vibration effects on longitudinal nonlinear optical properties of acetylene (C₂H₂), fluoroacetylene (HCCF), and difluoroacetylene (C₂F₂) have been studied using various quantum chemistry methods, including the second‐order perturbation theory (MP2); coupled cluster approach with singles, doubles (CCSD), and noniterative triples (CCSD(T)); and density functional methods (B3LYP and B98). Evaluation of the static and dynamic vibration (nuclear relaxation) contributions was based on the finite field relaxation method. Particular attention has been devoted to the assessment of the electron correlation effects on the nuclear relaxation contributions to the molecular properties. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005     

Challenges in the relation between analysis and biotechnology

Analytical methods and systems for biotechnological applications are becoming increasingly important. The development of these methods and systems ask for an interdisciplinary approach. The use of analytical methods and systems in daily practice in biotechnological research, development, application and industrial production is essential for progress in biotechnology. Analytical methods and systems are not solely used for monitoring of research, development and production of biotechnological products but also goal in itself being used in many applications like medical, environmental, etc. This lecture presents an overview of current progress in Analytical Chemistry in relation to biotechnology. Special selected items have been treated into more detail.     

Comparative studies of recombinant human granulocyte-colony stimulating factor, its Ser-17 and (His)6-tagged forms interaction with metal ions by means of immobilized metal ion affinity partitioning. Effect of chelated nickel and mercuric ions on extraction and refolding of proteins from inclusion bodies

The chelation capability of the reactive dye Light Resistant Yellow 2KT towards metal ions, particularly mercury(II) was evaluated in the pH range 5.0-7.0, and it was shown that the dye-Hg(II) complex has a free site for the interaction with human recombinant granulocyte-colony stimulating factor (rhG-CSF) from Escherichia coli. Affinity partitioning of three rhG-CSF forms--native, rhG-CSF[Cys17--->Ser17] and (His)6-rhG-CSF was studied in aqueous two-phase systems, which contained metal ions--Cu(II), Ni(II) and Hg(II)--chelated by dye-poly(ethylene glycol) at pH 5.0 and 7.0, in the presence or absence of many selected agents. It was determined, that chelated Ni(II) ions exhibited stronger interaction with the hexahistidine-tagged protein form, while the extraction power of Cu(II) ions was found to be of comparable order of magnitude for all three protein forms at pH 7.0. A comparative study of rhG-CSF and both its forms partitioning in the presence of chelated Hg(II) ions at pH 7.0 and 5.0 revealed possible direct interaction between Hg(II) ions and unpaired Cys-17 of rhG-CSF. The partitioning of three rhG-CSF forms inclusion body extract was studied in the presence of chelated Ni(II) and Hg(II) ions thus explaining the efficiency of targeted proteins renaturation gained upon their inclusion body forms interactions with chelated metal ions.