Computational studies on cyclic [n]paraphenyleneacetylenes using homodesmotic reactions

Cyclic [n]paraphenyleneacetylenes ([n]CPPAs) are potentially useful compounds for molecular electronics. In this article, a homodesmotic reaction scheme coupled with density functional theory has been used to estimate theoretically strain energies and heats of formation of [n]CPPAs. Calculations have been done for a series of [n]CPPAs, containing up to ten phenylacetylene units. Strain energies of [n]CPPAs decrease, while heats of formation increase steadily with the increase in the number of phenylacetylene units using homodesmotic reaction schemes. B3LYP and mPW1PW91 functionals have been used with the Pople basis set 6-31G* to analyze the trends. The results are sensitive to the scheme of homodesmotic reaction chosen, thereby necessitating careful chemical consideration before spending considerable computational resources for higher [n]CPPAs not considered here. Computational estimates for the ring diameter of [n]CPPAs and absolute entropy have also been obtained here. The HOMO-LUMO gaps of the belt shaped [n]CPPAs show an odd–even difference. In addition, the HOMOs of the [3]CPPA, [5]CPPA, [7]CPPA and [9]CPPA are doubly degenerate.     

Low-lying states of 6He studied via the 6Li(t,3He)6He reaction

We present the recent experimental results on the ⁶He structure studied by the ⁶Li(t, ³He)⁶He reaction at 336 MeV. Above the conspicuous peaks for ground and first excited states for ⁶He, we have observed a broad structures at E _x∼ 5 MeV, and E _x∼ 15 MeV. The angular distribution of this structure exhibits the dominance of a ΔL = 1 transition, indicating the existence of intruder dipole states at low excitation energies in ⁶He. A slight admixture of positive-parity states in this structure has been indicated as well. Received: 1 May 2001 / Accepted: 4 December 2001     

Effects of substituents on activation parameters in SN2 reactions at aliphatic carbon in solution

Changes of the activation parameters in aliphatic S_N2 reactions with anionic and neutral nucleophiles in various solvents, ΔH^≠ and ΔS^≠, were correlated with σ constants of the substituents. The resultant δΔH^≠ and δΔS^≠ reaction constants are linearly related for variations of substituents at the substrate, leaving group and nucleophile. Correlations of δΔH^≠ versus δΔS^≠ allow the estimation of the contribution of changes of the internal enthalpy, δΔH, to the enthalpy reaction constant, δΔH^≠, which gives a single linear dependence on the Hammett ρ reaction constants. The deviations from the dependence of δΔH versus ρ can be interpreted in terms of changes in the transition state structure in S_N2 reactions. The results obtained show that the substituent effects on the charge development in the transition state are governed by the magnitude of δΔH. Copyright © 2009 John Wiley & Sons, Ltd.     

ITER聚变功率关闭系统的一种阀门箱结构的有限元分析

用ANSYS软件对ITER聚变功率关闭系统(FPSS)的一种阀门箱的结构在ITER各种典型荷载组合下的应力和应变进行了有限元分析,并遵照ASME及ITER标准对分析结果进行了评判。结果表明这种阀门箱结构能够满足ITER的设计要求。     

Kaon absorption from kaonic atoms and formation spectra of kaonic nuclei

We considered the kaon absorption from atomic states into the nucleus. We found that the nuclear density probed by the atomic kaon significantly depends on the kaon orbit. Then, we re-examined the meanings of the observed strengths of one-body and two-body kaon absorption, and investigated the effects to the formation spectra of kaon bound states by in-flight (K ^-, p) reactions. As a natural consequence, if the atomic kaon probes a smaller nuclear density, the ratio of the two-body absorption at nuclear center is larger than the observed value in kaonic atoms, and the depth of the imaginary potential is deeper even at smaller kaon energies as in kaonic nuclear states because of the large phase space for the two-body processes. This deeper imaginary potential makes the signals of kaonic nucleus formation more unclear in the (K ^-, p) spectra.     

GSI experiments on synthesis and nuclear structure investigations of the heaviest nuclei

Isotopes of elements up to Z = 113 have been synthesized using medium heavy projectiles and target nuclei around doubly magic ²⁰⁸Pb. Synthesis of still heavier elements in reactions of ⁴⁸Ca projectiles with actinide target nuclei has been reported. To obtain more information about production mechanism of transfermium isotopes nuclear reaction studies including investigations of massive transfer were resumed at SHIP, GSI. Nuclear structure investigations at SHIP have been concentrated so far mainly on systematic investigations of low lying Nilsson levels in odd-mass nuclei. Recently this field has been extended to decay studies of isomeric states in nobelium nuclei at E^* > 1 MeV.     

The possibility to use ‘energy plus transmutation’ set-up for neutron production and transport benchmark studies

The set-up ‘energy plus transmutation’, consisting of a thick lead target and a natural uranium blanket, was irradiated by relativistic proton beams with the energy from 0.7 GeV up to 2 GeV. Neutron field was measured in different places of this set-up using different activation detectors. The possibilities of using the obtained data for benchmark studies are analyzed in this paper. Uncertainties of experimental data are shown and discussed. The experimental data are compared with results of simulation with MCNPX code.      

Bright optical lattices in a longitudinal magnetic field. Experimental study of the oscillating and jumping regimes

All the bright optical lattices studied so far have been designed to obtain a circularly polarized light at the bottom of the optical potential wells. This condition minimizes the departure rate of the atoms from the fundamental adiabatic surface and permits an oscillating regime in a large range of parameters. We present here an experimental study of cesium atoms in a three-dimensional optical lattice, where the light is linearly polarized at the bottom of the potential wells. Temperature measurements and pump-probe spectroscopy give similar results for this lattice and for the conventional lin lin lattice (which have circular polarizations at the bottom of the wells) despite the fact that one lattice operates in the jumping regime and the other in the oscillating regime. We study the behaviour of the two types of lattices in a longitudinal magnetic field, with particular emphasis on the zero field and strong field regimes. The strong field situation is very simple because the eigenstates are then almost pure Zeeman substates and the adiabatic and diabatic potential surfaces are identical. The comparison between the zero-field and the high-field situations shows that the diabatic potentials are more appropriate to account for experimental observations in the novel lattice. Received: 9 October 1997 / Accepted: 6 November 1997     

ICP-AES测定口香糖中的7种元素

对比了碱熔法和湿法消解两种不同的方法处理样品,用电感耦合等离子体-原子发射光谱法（ICP-AES）测定口香糖中的Ti、Mn、Al、Ca、As、Pb、Cd元素。并对结果比较好的湿法消解方法进行了加标回收实验,平均回收率在97.5%—102.5%之间。     

Phase signatures in laser-assisted electron-atom collisions

We study electron-atom scattering in the presence of a laser field with elliptic polarization. We discuss the dependence of the differential cross sections for the cases of circular and linear polarizations as a function of scattering angle. Interesting typical signatures of the phase between the two components of the circular polarization of the laser field appear in the differential cross section.