A ionization theory based on united and separated atom model

The direct Coulomb ionization process can be generally well described by the ECPSSR theory, which bases on the perturbed-stationary- state(PSS) and accounts for the energy-loss, Coulomb-deflection, and relativistic effects. But the ECPSSR calculation has significant deviations for heavy projectile at low impinging energies. In this paper we propose a new modified ECPSSR theory, i.e. MECUSAR, in which PSS is replaced by an united and separated atom model, and molecule-orbit effect is considered. The MECUSAR calculations give better agreement with the experimental data at lower impinging energies, and agree with the ECPSSR calculations at high energies. By using OBKN (Oppenheimer-Brinkman-Kramers formulas of Nikolaev) theory to describe the contribution of the electron capture, we further modified the proposed MECUSAR theory, and calculated the target ionization cross sections for different charge states of the projectile.

Theoretical study on properties of new isotope (265)Bh

The properties of nuclei belonging to the newly observed a-decay chain starting from (265)Bh have been studied. The axially deformed relativistic mean-field calculation with the force NL-Z2 has been performed in the blocked BCS approximation. Some ground state properties such as binding energies, deformations, spins, and parities, as well as Q-values of the alpha-decay for this decay chain have been calculated and compared with known experimental data. Good agreement is found. The single-particle spectrum of the nucleus (265)Bh is studied and some new magic numbers are found, while the magnitudes of the shell gaps in superheavy nuclei are much smaller than those of nuclei before the actinium region, and the Fermi surfaces are close to the continuum. Thus the superheavy nuclei are usually not stable. The alpha-decay lifetimes in the (265)Bh decay chain are evaluated by different formulae, and compared with experimental data. The methods which give good agreement with the data are selected.

Systematic study of properties of Hs nuclei

The ground-state properties of Hs nuclei are studied in the framework of the relativistic meanfield theory. We find that the more relatively stable isotopes are located on the proton abundant side of the isotopic chain. The last stable nucleus near the proton drip line is probably the (255)Hs nucleus. The alpha-decay half-lives of Hs nuclei are predicted, and together with the evaluation of the spontaneous-fission half-lives it is shown that the nuclei, which are possibly stable against spontaneous fission are (263-274)Hs. This is in coincidence with the larger binding energies per nucleon. If (271-274)Hs can be synthesized and identified, only those nuclei from the upper Z = 118 isotopic chain, which are lighter than the nucleus (294)118, and those nuclei in the corresponding alpha-decay chain lead to Hs nuclei. The most stable unknown Hs nucleus is (268)Hs. The density-dependent delta interaction pairing is used to improve the BCS pairing correction, which results in more reasonable single-particle energy level distributions and nucleon occupation probabilities. It is shown that the properties of nuclei in the superheavy region can be described with this interaction.

Dynamics of strangeness production in heavy-ion collisions near threshold energies

Within the framework of the improved isospin-dependent quantum molecular dynamics (ImIQMD) model, the dynamics of strangeness (K-0,K-+, Lambda, and Sigma(-,0,+)) production in heavy-ion collisions near threshold energies is investigated systematically, with the strange particles considered to be produced mainly by inelastic collisions of baryon-baryon and pion-baryon. Collisions in the region of suprasaturation densities of the dense baryonic matter formed in heavy-ion collisions dominate the yields of strangeness production. Total multiplicities as functions of incident energies and collision centralities are calculated with the Skyrme parameter SLy6. The excitation function of strangeness production is analyzed and also compared with the KaoS data for K+ production in the reactions C-12 + C-12 and Au-197 + Au-197.

Atomic Structures and Radiative Properties of He-like Ions in Debye Plasmas

A detailed investigation of plasma screening effects on atomic structure and transition properties are presented for He-like ions embedded in dense plasma environment. Multi-configuration Dirac-Fock calculations were carried out for these ions by considering a Debye-Huckel potential. A large-scale relativistic configuration-interaction method is adopted to calculate transition energies and transition probabilities and to allow for a systematic improvement of the calculations. Comparison of the presently calculated results with others, when available, is made.

Two-electron-one-photon M1 and E2 transitions between the states of the 2p(3) and 2s(2)2p odd configurations for B-like ions with 18 <= Z <= 92

Two-electron-one-photon (TEOP) M1 and E2 transition energies, line strengths and transition probabilities between the states of the 2p(3) and 2s(2)2p odd configurations for B-like ions with 18 <= Z <= 92 have been calculated using the GRASP2K package based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) method. Employing active-space techniques to expand the configuration list, we have systematically considered the valence, core-valence and core-core electron correlation effects. Breit interaction and quantum electrodynamical (QED) effects were also included to correct atomic state wavefunctions and the corresponding energies. Influences of electron correlation, Breit interaction and QED effects on transition energies and line strengths of the TEOP M1 and E2 transitions were analysed in detail. The present results were also compared with other theoretical and experimental values.

Relativistic Continuum Random Phase Approximation and Applications II. Applications

The fully consistent relativistic continuum random phase approximation (RCRPA) has been constructed in the momentum representation in the first part of this paper. In this part we describe the numerical details for solving the Bethe-Salpeter equation. The numerical results are checked by the inverse energy weighted sum rules in the isoscalar giant monopole resonance, which are obtained from the constraint relativistic mean field theory and also calculated with the integration of the RCRPA strengths. Good agreement between the misachieved. We study the effects of the self-consistency violation, particularly the currents and Coulomb interaction to various collective multipole excitations. Using the fully consistent RCRPA method, we investigate the properties of isoscalar and isovector collective multipole excitations for some stable and exotic from light to heavy nuclei. The properties of the resonances, such as the centroid energies and strength distributions are compared with the experimental data as well as with results calculated in other models.

Binding of metal ions with protein studied by a combined technique of microdialysis with liquid chromatography

A method has been developed for the determination of interactions of metal ions and protein by using microdialysis sampling technique combined with pre-column derivation and reversed-phase ion-pair liquid chromatographic (HPLC analysis. Cu(II), Zn(II) and human serum albumin (HSA) were chosen as model metal ions and protein, respectively. The mixed solutions of metal ions and HSA with different molar ratios buffered with 0.1 M Tris-HCl containing 0.1 M NaCl at pH 7.43 were sampled with a mirodialysis probe by keeping perfusion rate at 1 mul/min and the temperature at 37 degreesC. The free concentrations of metal ions in microdialysates were assayed by precolumn derivatization with meso-tetra(4-sulfophenyl)-porphyrin (TPPS4) followed ion-pair HPLC analysis. The recovery (R) of microdialysis sampling was measured in vitro under similar conditions as 65.74% for Cu(II), 70.45% for Zn(II) with R.S.D. below 3.2%. The primary binding constants and number of binding site estimated by the Scatchard plot analysis are 5.04 x 10(6) M-1 and 0.85 for Cu(II), and 9.87 x 10(6) M-1 and 1.10 for Zn(II), respectively. The competition of Cu(II) and Zn(II) at the second binding site on HSA was investigated, and it was observed that there is a second site on HSA to bind Cu(II) and Zn(II), the affinity of Cu(II) is stronger than that of Zn(II) to this second site of HSA. (C) 2001 Elsevier Science B.V. All rights reserved.

G-Quadruplex Aptamers with Peroxidase-Like DNAzyme Functions: Which Is the Best and How Does it Work?

Some G-quadruplex DNA aptamers have been found to strongly bind hemin to form DNAzymes with peroxidase-like activity. To help determine the most suitable DNAzymes and to understand how they work, five previously reported G-quadruplex aptamers were compared for their binding affinity and then the potential catalytic mechanism of their corresponding hemin-G-quadruplex DNAzymes was explored. Among these aptamers, a G-quadruplex named AGRO100 was shown to possess the highest hemin-binding affinity and the best DNAzyme function. This means that AGRO100 is the most ideal candidate for DNAzyme-based analysis. Furthermore, we found the peroxidase-like activity of DNAzyme to be primarily dependent on the concentration of H2O2 and independent of that of the peroxidase substrate (that is, 2,2-azino-bis(3-ethytbenzothiazoline-6-sulfonic acid)diammonium salt). Accordingly, a reaction mechanism for DNAzyme-catalyzed peroxidation is proposed. This study provides new insights into the G-quadruplex-based DNAzymes and will help us to further extend their applications in the analytical field.

Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using density functional method. Ground electronic state was assigned for each molecule. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that, besides ionic component, covalent bonds are formed between the metal s, d orbitals, and the p orbital of S, Se, and Te. For neutral and cationic molecules, the covalent character increases from ScX to CrX and from FeX to CuX with an exception of decrease at MnX and ZnX, while for anionic molecules, the trend is not obvious. For both neutral and charged molecules, the sulfides have the shortest bond distance and largest vibrational frequency, while tellurides have the largest bond distance and smallest vibrational frequency. For neutral and anionic molecules, the dissociation energy of sulfides is the largest, that of tellurides is the smallest, while this only remains true for cationic molecules from ScX+ to FeX+.

Calculation of the bulk modulus of simple and complex crystals with the chemical bond method

The relation between the lattice energies and the bulk moduli on binary inorganic crystals was studied, and the concept of lattice energy density is introduced. We find that the lattice energy densities are in good linear relation with the bulk moduli in the same type of crystals, the slopes of fitting lines for various types of crystals are related to the valence and coordination number of cations of crystals, and the empirical expression of calculated slope is obtained. From crystal structure, the calculated results are in very good agreement with the experimental values. At the same time, by means of the dielectric theory of the chemical bond and the calculating method of the lattice energy of complex crystals, the estimative method of the bulk modulus of complex crystals was established reasonably, and the calculated results are in very good agreement with the experimental values.

Structural diversity of lanthanide-amino acid complexes under near physiological pH conditions and their recognition of single-stranded DNA

We reported here four structures of lanthanide-amino acid complexes obtained under near physiological pH conditions and their individual formula can be described as [Tb-2(DL-Cys)(4)(H2O)(8)]Cl-2 (1), [Eu-4(mu(3)-OH)(4)(L-Asp)(2)(L-HAsp)(3)(H2O)(7)] Cl center dot 11.5H(2)O (2), [Eu-8-(L-HVal) (16)(H2O)(32)]Cl-24 center dot 12.5H(2)O (3), and [Tb-2(DL-HVal)(4)(H2O)(8)]Cl-6 center dot 2H(2)O (4). These complexes showed diverse structures and have shown potential application in DNA detection. We studied the interactions of the complexes with five single-stranded DNA and found different fluorescence enhancement, binding affinity and binding stoichiometry when the complexes are bound to DNA.

Carbon nanotubes selective destabilization of duplex and triplex DNA and inducing B-A transition in solution

Single-walled carbon nanotubes (SWNTs) have been considered as the leading candidate for nano-device applications ranging from gene therapy and novel drug delivery to membrane separations. The miniaturization of DNA-nanotube devices for biological applications requires fully understanding DNA-nanotube interaction mechanism. We report here, for the first time, that DNA destabilization and conformational transition induced by SWNTs are sequence-dependent. Contrasting changes for SWNTs binding to poly[dGdC]:poly[dGdC] and poly[dAdT]:poly[dAdT] were observed. For GC homopolymer, DNA melting temperature was decreased 40 degrees C by SWNTs but no change for AT-DNA. SWNTs can induce B-A transition for GC-DNA but AT-DNA resisted the transition. Our circular dichroism, competitive binding assay and triplex destabilization studies provide direct evidence that SWNTs induce DNA B-A transition in solution and they bind to the DNA major groove with GC preference.

Structural features of the L-argininamide-binding DNA aptamer studied with ESI-FTMS

The 24-mer DNA aptamer of Harada and Frankel ( Harada, K.; Frankel, A. D. EMBO J. 1995, 14, 5798-5811) that binds L-argininamide (L-Arm) was studied by electrospray ionization Fourier transform mass spectrometry (ESI-FTMS). This DNA folds into a stem and loop such that the loop is able to engulf L-Arm. As controls, two derivatives of the same base composition, one with the same stem but a scrambled loop and the other with no ability to form a secondary structure, were studied. The two DNAs that could fold into stem-loop structures showed a more negatively charged distribution of ions than the linear control. This tendency was preserved in the presence of ligand; complexes expected to have more secondary structure had ions with more negative charges. Distinct species corresponding to no, one, and two bound L-Arm molecules were observed for each DNA. The fractional peak intensities were fit to a straightforward binding model and binding constants were obtained. Thus, ESI-FTMS can provide both qualitative and quantitative data regarding the structure of DNA and its interactions with noncovalent ligands.

Dependence of charge transfer energy on crystal structure and composition in Eu3+-doped compounds

We report a method for estimating the positions of charge transfer (CT) bands in Eu3+-doped complex crystals. The environmental factor ( he) influencing the CT energy is presented. he consists of four chemical bond parameters: the covalency, the bond volume polarization, the presented charge of the ligand in the chemical bond, and the coordination number of the central ion. These parameters are calculated with the dielectric theory of complex crystals. The relationship between the experimental CT energies and calculated environmental factors was established by an empirical formula. The calculated values are in good agreement with the experimental results. Such a relationship was confirmed by detailed analysis. In addition, our method is also useful to predict the charge-transfer position of any other rare earth ion.