Observation of Three-Quasiparticle Doublet Bands in I-123: Possible Evidence of Chirality

A new band in the odd proton nucleus I-123 is identified via in- beam gamma- ray spectroscopy using the N-14+Cd-116 reaction. This band shows up as doublets with the previously assigned pi g(7/2) circle times (nu h(11/2))(2) band. Possible configurations of the new band are discussed in the framework of the cranked shell model and the geometrical model. It is argued that the new band might be a chiral partner of the previously known pi g(7/2) circle times (nu h(11/2))(2) band.

Configuration of the valence neutrons of B-17

The reaction cross section of B-17 on C-12 target at (43.7 +/- 2.4) MeV/u has been measured at the Radioactive Ion Beam Line in Lanzhou (RIBLL). The root-mean-square matter radius (R-rms) was deduced to be (2.92 +/- 0.10) fm, while the R-rms of the core and the valence neutron distribution are 2.28 fm and 5.98 fm respectively. Assuming a "core plus 2n" structure in B-17, the mixed configuration of (2s(1/2)) and (1d(5/2)) of the valence neutrons is studied and the s-wave spectroscopic factor is found to be (80 +/- 21)%.

High-spin isomeric structures in exotic odd-odd nuclei: Exploration of the proton drip line and beyond

We investigate the role of two-quasiparticle isomeric states along the proton drip line, using configuration-constrained potential-energy-surface calculations. In contrast to even-even nuclei, odd-odd nuclei can have coexisting low-lying two-quasiparticle states. The low excitation energy and high angular momentum can lead to long-lived isomers. Also, because of the hindrance by spin selection, the probabilities of beta and proton decays from high-spin isomers can be reduced significantly. The present calculations reproduce reasonably well the available data for observed isomers in such nuclei. Unobserved high-spin isomers are predicted, which could be useful for future experimental studies of exotic nuclei at and beyond the proton drip line.

Study of multi-quasiparticle excited states in Ce-139

High-spin states in Ce-139 have been populated using the Te-130(C-12, 3n) reaction at beam energy of 50MeV. The level scheme of Ce-139 has been revised and extended greatly up to E=5765.0keV. The level structure of Ce-139 shows typical characteristics of spherical nucleus, and the high-spin states were formed by the excitations of valence nucleons. Energies of the yrast and near yrast high-spin states in Ce-139 have been calculated by the empirical shell model, and the multi-quasiparticle nature of high-spin excited states has been discussed.

Observation of a pi h(9/2) circle times nu i(13/2) oblate band in Tl-188

Excited states in Tl-188 have been studied experimentally using the Gd-157(Cl-35;4n) reaction at a beam energy of 170 MeV. A rotational band built on the pi h(9/2) x nu i(13/2) configuration with oblate deformation has been established for Tl-188. Based on the structure systematics of the oblate pi h(9/2) x nu i(13/2) bands in the heavier odd-odd Tl nuclei, we have tentatively proposed spin values for the new band in Tl-188. The pi h(9/2) x nu i(13/2) oblate band in Tl-188 shows low-spin signature inversion, and it can be interpreted qualitatively by the two-quasiparticle plus rotor model including a J-dependent p-n residual interaction.

Properties of the pi h(9/2)circle times nu i(13/2) oblate band in Tl-188

High spin states in Tl-188 have been investigated via the Gd-157(Cl-35,4n) reaction at beam energy of 170 MeV. A rotational band built on the pi h(9/2) circle times nu(13/2) configuration with oblate deformation has been established. Considering the similarity between the band structure observed in odd-odd Tl nuclei, spin values have been tentatively proposed for the new band in Tl-188. The pi h(9/2) circle times nu(13/2) oblate band in Tl-188 shows low-spin signature inversion, and it can be interpreted qualitatively by the two quasiparticle plus rotor model including a J-dependent p-n residual interaction.

Two-quasiparticle K-isomeric states in strongly deformed neutron-rich Nd and Sm isotopes: a projected shell-model analysis

Motivated by recent spectroscopy data from fission experiments, we apply the projected shell model to study systematically the structure of strongly deformed, neutron-rich, even-even Nd and Sm isotopes with neutron number from 94 to 100. We perform calculations for rotational bands up to spin I = 20 and analyze the band structure of low-lying states with quasiparticle excitations, with emphasis given to rotational bands based on various negative-parity two-quasiparticle (2-qp) isomers. Experimentally known isomers in these isotopes are described well. The calculations further predict proton 2-qp bands based on a 5(-) and a 7(-) isomer and neutron 2-qp bands based on a 4(-) and an 8(-) isomer. The properties for the yrast line are discussed, and quantities to test the predictions are suggested for future experiment.

On configuration of exchanged La3+ on ZSM-5: A theoretical approach to the improvement in hydrothermal stability of La-modified ZSM-5 zeolite

Density functional calculations have been employed to investigate the locating and binding of lanthanum cation, i.e., La(OH)(2)(+), on HZSM-5 zeolite. Through geometry optimization, it was determined that lanthanum ions are favorably accommodated in the two 6-T rings of the straight channels (Clusters 1 and 2, see Sec. III A for details). Cluster 1 was found to exist in prior to Cluster 2 due to the preference of Al substitution in the T11 site (Cluster 1) rather than in the T8 site (Cluster 2). Geometry-optimization of Cluster 1 containing another two lanthanide ions Nd3+ and Yb3+ was also carried out and it was found that a monotonic decrease in Ln-O bond length will take place as the atomic number increases, conforming well to the rule of lanthanide contraction. Some of the optimized parameters are comparable to the corresponding experimental values in Y zeolite, which confirms that the optimized configurations are acceptable. The average frequencies of hydroxyls attached to La3+ or Yb3+ in Cluster 1 fall at 3609.16 and 3579.76 cm(-1), respectively, with the gap of these two frequencies close to that in the sodalite cage of Y zeolite. Compared to H-form zeolite, the charges on both Al and O atoms in Ln-ZSM-5 zeolite show an obvious increase, which will undoubtedly lead to a stronger mutual interaction and hence enhance the stability of the [AlO4](-) anion. Moreover, the Ln(OH)(2)(+) seem to have thickened the zeolite framework, which can effectively retard the process of dealumination. Through the evaluation of the possibility for dimer formation, it turned out that when the exchange degree arrived to approximately 0.28, lanthanum monomers began to aggregate into dimers, and were completely converted into dimers when the exchange degree approached 0.60. (C) 2003 American Institute of Physics.

Configuration-dependent diffusion can shift the kinetic transition state and barrier height of protein folding

We show that diffusion can play an important role in protein-folding kinetics. We explicitly calculate the diffusion coefficient of protein folding in a lattice model. We found that diffusion typically is configuration- or reaction coordinate-dependent. The diffusion coefficient is found to be decreasing with respect to the progression of folding toward the native state, which is caused by the collapse to a compact state constraining the configurational space for exploration. The configuration- or position-dependent diffusion coefficient has a significant contribution to the kinetics in addition to the thermodynamic free-energy barrier. It effectively changes (increases in this case) the kinetic barrier height as well as the position of the corresponding transition state and therefore modifies the folding kinetic rates as well as the kinetic routes. The resulting folding time, by considering both kinetic diffusion and the thermodynamic folding free-energy profile, thus is slower than the estimation from the thermodynamic free-energy barrier with constant diffusion but is consistent with the results from kinetic simulations. The configuration- or coordinate-dependent diffusion is especially important with respect to fast folding, when there is a small or no free-energy barrier and kinetics is controlled by diffusion.Including the configurational dependence will challenge the transition state theory of protein folding.

Organic thin-film transistors in sandwich configuration

Organic thin-film transistors (OTFTs) having source/drain electrodes sandwiched between copper phthalocyanine (CuPc) and cobalt phthalocyanine (CoPc) layers, CuPc/CoPc SC OTFTs, are investigated. Comparing their properties with that of CuPc-based top-contact OTFT, field-effect mobility increases from 0.04 to 0.11 cm(2)/Vs, threshold voltage shifts from -13.8 to -8.9 V, and the current on/off ratio maintains at a level of 10(5). A top-contact OTFT with a layer of CuPc and a layer of CoPc (10%)-CuPc mixture reveals that the combination of CuPc and CoPc enhances charge injection from the source electrode into the active layer and increases the off-state current. The sandwich configuration increases the field-effect mobility, reduce the threshold voltage, and improve the on/off ratio at the same time. Our results indicate that using a double-layer of active organic materials in sandwich configuration is an effective way to improve OTFT performance.

Barycenter of energy of lanthanide 4f(N)-(1)5d configuration in inorganic crystals

A semiempirical method for the evaluation of the barycenter of energy of 4f(N-1)5d configurations is presented. The environmental factors affecting the barycenter are given to be the bond volume polarization, fractional covalence of the chemical bond between the central ion and the nearest anion, and presented charge of the nearest anion in the chemical bonds. The barycenter energies of 4f(N-1)5d configurations of Eu2+ and Ce3+ are calculated in various crystals, and the results are in good agreement with the experimental values. A relationship is found between the barycenter of energy of the 4f(N-1)5d configuration on Eu2+ method offers the advantage of applicability to a broad class of luminescence materials and initiates a link between macroscopic properties and microscopic structure.

Assignment of absolute configuration of cyclic secondary amines by NMR techniques using Mosher's method: a general procedure exemplified with (-)-isoanabasine

A general procedure to determine the absolute configuration of cyclic secondary amines with Mosher's NMR method is demonstrated, with assignment of absolute configuration of isoanabasine as an example. Each Mosher amide can adopt two stable conformations (named rotamers) caused by hindered rotation around amide C-N bond. Via a three-step structural analysis of four rotamers, the absolute configuration of (-)-isoanabasine is deduced to be (R) on the basis of Newman projections, which makes it easy to understand and clarify the application of Mosher's method to cyclic secondary amines. Furthermore, it was observed that there was an unexpected ratio of rotamers of Mosher amide derived from (R)-isoanabasine and (R)-Mosher acid. This phenomenon implied that it is necessary to distinguish the predominant rotamer from the minor one prior to determining the absolute configuration while using this technique.

Calculation of the electrostatic energy H-e(fd) on 4f(N-1)5d configuration of lanthanide ions

In LS coupling, the energy expressions of H-e(fd) of the chief low-energy levels of 4f(N-15)d (n < 9) configuration ions are calculated. H-e(fd) can be parameterized with F-K (k=2,4) and G(K)(k=1,3,5). f(k) and g(k), which are coefficients, times the corresponding parameter FK and GK leads to the energy expressions of H-e(fd).

Effect of configuration and conformation on the spin multiplicity in xylylene type biradicals

The singlet-triplet splitting energy gap DeltaE(S.T) = E-S - E-T is calculated for the ortho-, meta-, and para-xylylenes and their heteroatomic analogous by means of AM1-CI approach. It is shown that when the radical centers R-.(R-.=H2C.-,H2N.+- or HN.-) are twisted sufficiently Tar out of conjugation with the benzene ring, DeltaE(S.T) tends to zero or is negative, i.e, ortho-, meta-, and para-phenylenes turn into weak ferromagnetic or antiferromagnetic coupling unit, while they are strong ferromagnetic (meta-isomers) or antiferromagnetic (ortho-, para-isomers) coupling units under planar conformation. It is suggested that serious twisted conformation is not recommended candidate for the design of novel high-spin molecules with stable high-spin ground states by ortho- or para-phenylene coupling unit.

Polyimide structure-property relationships - I. Polyimide properties vs dianhydride configuration

X-ray crystal structures of 2,2',3,3'-and 3,3',4,4'-biphenyltetracarboxylic dianhydride (2,2',3,3'- and 3,3',4,4'-BPDA) were determined. The dianhydride isomers have different symmetry caused by difference in two anhydride group positions and the dihedral angles between the two phenyl rings are 62.9 degrees for 2,2',3,3',-BPDA and 0 degrees for 3,3',4,4'-BPDA respectively. The polyimides from 2,2',3,3'-BPDA exhibit enhanced solubility, higher thermal stability, and higher glass transition temperature (T-g) compared with those from 3,3',4,4'-BPDA.