260 resultados para Theoretische Chemie, Coupled-Cluster-Theorie


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Baryon magnetic moments of p, n, Sigma(+), Sigma(-), Xi(0), Xi(-) and the beta decay ratios (G(A)/G(V)) of n -> p, Sigma(-) -> n and Xi(0) -> Sigma(+) are calculated in a colored quark cluster model. With SU(3) breaking, the model gives a good fit to the experimental values of those baryon magnetic moments and the beta decay ratios. Our results show that the orbital motion has a significant contribution to the spin and magnetic moments of those baryons and the strange component. in nucleon is small.

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A new gas delivery system is designed and installed for HIRFL-CSR cluster target. The original blocked nozzle is replaced by a new one with the throat diameter of 0.12mm. New test of hydrogen and argon gases are performed. The stable jets can be obtained for these two operation gases. The attenuation of the jet caused by the collision with residual gas is studied. The maximum achievable H-2 target density is 1.75x10(13) atoms/cm(3) with a target thickness of 6.3x10(12) atoms/cm(2) for HIRFL-CSR cluster target. The running stability of the cluster source is tested both for hydrogen and argon. The operation parameters for obtaining hydrogen jet are optimized. The results of long time running for H-2 and Ar cluster jets look promising. The jet intensity has no essential change during the test for H-2 and Ar.

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Within the Boltzmann-Langevin equation, the neutron cluster production cross sections in the reactions induced by Be-14, He-8, He-6, Li-11, B-17, Be-11, C-19 on C-12 at 35MeV/u were studied. The experimental data for (4)n production cross section from Be-14+C-12 at 35MeV/u can be reproduced. It is found that the production cross section of neutron cluster is large in the reaction that the projectile has more halo nucleons. And the projectiles with big mass number are easy to produce the neutron cluster, when they have the same number of halo nucleons. The neutron cluster is probably mainly from the halo nucleons of projectile.

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Pressurized capillary electrochromatography (pCEC) was coupled with electrospray ionization mass spectrometry (ESI-MS) using a coaxial sheath liquid interface. It was used for separation and analysis of peptides and proteins. The effects of organic modifier and applied voltage on separation were investigated, and the effects of pH value of the mobile phase and the concentration of the electrolyte on ESI-MS signal were investigated. The resolution and detection sensitivity with different separation methods (pCEC, capillary high-performance liquid chromatography) coupled on-line with mass spectrometry were compared for the separation of a peptide mixture. To evaluate the feasibility and reliability of the experimental setup of the system, tryptic digests of cytochrome c and modified protein as real samples were analyzed by using pCEC-ESI-MS.

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Cluster assisted photoionization processes of benzene, which was seeded in argon, induced by an intense 25 ns Nd-YAG laser has been studied by means of time-of-flight mass spectrometry. At the laser intensity of 10(11) W/cm(2), multicharged ions Cq+ (q = 2-3) with kinetic energy up to 150 eV were observed in the mass spectra. Strong evidences Support that these ions are formed in the Coulomb explosion of multicharged benzene cluster ions. (C) 2004 Elsevier B.V. All rights reserved.

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A comprehensive two-dimensional liquid chromatographic separation system based on the combination of a CN column and an ODS column is developed for the separation of components in a traditional Chinese medicine (TCM) Rhizoma chuanxiong. Two columns are coupled by a two-position, eight-port valve equipped with two storage loops and controlled by a computer. The effluent is detected by both the diode array detector and atmospheric pressure chemical ionization (APCI) mass spectrometer. More than 52 components in the methanol extract of R. chuanxiong were resolved and 11 of them were preliminary identified according to their UV and mass spectra. (C) 2004 Elsevier B.V. All rights reserved.

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Silica gel was used as a support for the covalent coupling of liposomes, which could overcome drawbacks of soft gel beads in column efficiency and separation speed. The influences of the concentration of added dimethylaminopyridine and reaction time on the chloroformate activation reaction of silica gel were investigated. Temperature and pH for covalent coupling of liposomes on the activated silica gel were also optimized. Experimental results indicated that the stability of the covalently coupled liposome columns was obviously superior to that of the noncovalently coated liposome columns but the selectivity of both columns was basically identical. Separation and analysis of a crude extract of a traditional Chinese medicine Ligusticum Wallichii and a mixture of small peptides on both columns further support this conclusion.

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With the objective of making calcium alginate gel beads with small and uniform size, membrane emulsification coupled with internal gelation was proposed. Spherical gel beads with mean size of about 50 mum, and even smaller ones in water, and with narrow size distribution were successfully obtained. Experimental studies focusing mainly on the effect of process parameters on bead properties were performed. The size of the beads was mainly dependent on the diameter of the membrane pores. High transmembrane pressure made for large gel beads with wide size distribution. Low sodium alginate concentration produced nonspherical beads, whereas a high concentration was unsuitable for the production of small beads with narrow distribution. Thus 1.5% w/v was enough. A high surfactant concentration favored the formation of small beads, but the adverse effect on mass transfer should be considered in this novel process. (C) 2002 Wiley Periodicals, Inc.

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The multiphoton ionization of the hydrogen-bonding cluster pyridazine-methanol (C4H4N2-CH3OH) was studied using a time-of-flight mass spectrometer at the wavelengths of 355 and 532 nm. At both wavelengths, a series of protonated C4H4N2-(CH3OH)(n)-H+ cluster ions were obtained. Relevant ab initio calculations were performed with HF and B3LYP methods. Equilibrium geometries of both neutral and ionic C4H4N2-CH3OH clusters, and dissociation channels and dissociation energies of ionic clusters, are presented. The results show that when C4H4N2-CH3OH is vertically ionized, C4H4N2H+ and CH3O are the dominant products via proton transfer reaction. A high energy barrier makes another channel corresponding to the production of C4H4N2H+ and CH2OH disfavored. (C) 2002 Elsevier Science B.V. All rights reserved.

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This work represents the nucleotide sequence of the core histone gene cluster from scallop Chlamys farreri. The tandemly repeated unit of 5671 bp containing a copy of the four core histone genes H4, H2B, H2A and H3 was amplified and identified by the techniques of homology cloning and genomic DNA walking. All the histone genes in the cluster had the structures in their 3' flanking region which related to the evolution of histone gene expression patterns throughout the cell cycle, including two different termination signals, the hairpin structure and at least one AATAAA polyadenylation signal. In their 5' region, the transcription initiation sites with a conserved sequence of 5'-PyATTCPu-3' known as the CAP site were present in all genes except to H2B, generally 37-45 bp upstream of the start code. Canonical TATA and CAAT boxes were identified only in certain histone genes. In the case of the promoters of H2B and H2A genes, there was a 5'-GATCC-3' element, which had been found to be essential to start transcription at the appropriate site. After this element, in the promoter of H2B, there was another sequence, 5'-GGATCGAAACGTTC-3', which was similar to the consensus sequence of 5'-GGAATAAACGTATTC-3' corresponding to the H2B-specific promoter element. The presence of enhancer sequences (5'-TGATATATG-3') was identified from the H4 and H3 genes, matching perfectly with the consensus sequence defined for histone genes. There were several slightly more complex repetitive DNA in the intergene regions. The presence of the series of conserved sequences and reiterated sequences was consistent with the view that mollusc histone gene cluster arose by duplicating of an ancestral precursor histone gene, the birth-and-death evolution model with strong purifying selection enabled the histone cluster less variation and more conserved function. Meanwhile, the H2A and the H2B were demonstrated to be potential good marks for phylogenetic analysis. All the results will be contributed to the characterization of repeating histone gene families in molluscs.

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Banded spherulite patterns are simulated in two dimensions by means of a coupled logistic map lattice model. Both target pattern and spiral pattern which have been proved to be existent experimentally in banded spherulite are obtained by choosing suitable parameters in the model. The simulation results also indicate that the band spacing is decreased with the increase of parameter mu in the logistic map and increased with the increase of the coupling parameter epsilon, which is quite similar to the results in some experiments. Moreover, the relationship between the parameters and the corresponding patterns is obtained, and the target patterns and spiral patterns are distinguished for a given group of initial values, which may guide the study of banded spherulite.

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A kind of solvent (ionic liquid) impreganated resin (IL-SIR) was developed herein for ameliorating imidazolium-type IL-based liquid-liquid extraction of metal ions. In this study, [C(8)mim][PF6] containing Cyanex923 was immobilized on XAD-7 resin for solid-liquid extraction of rare earth (RE). The solid-liquid extraction contributed to ameliorating mass transfer efficiency, i.e. shortening equilibrium time from 40 min to 20 min, increasing extraction efficiency from 29% to 80%. In additional, the novel IL-SIR could separate Y(III) from Sc(III), Ho(III), Er(III), Yb(III) effectively by adding water-soluble complexing agent.