Radial and angular correlation in heliumlike ions

In the framework of nonrelativistic variational formalism a new type of basis set is proposed, to estimate separately the effect of radial and angular correlations on the ground‐state energy for helium isoelectronic sequence H^? to Ar¹⁶⁺. Effect of radial correlation is incorporated by using multiexponential functions arising from product basis sets suitably formed out of Slater‐type one‐particle orbitals. The angular correlation can be switched on by incorporating an expansion in terms of basis involving interparticle coordinates. With a set of six‐term Slater‐type one‐particle basis and five‐term interparticle expansion, the ground‐state energy of helium is estimated as ?2.9037236 (a.u.) compared with the multiterm variational estimates ?2.9037244 (a.u.) due to Pekeris and Thakkar and Smith and Drake. Matrix elements of different operators in the ground state have been calculated and found to be in good agreement with available accurate results. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

On a new calcium vanadate: synthesis, structure and Li insertion behavior

A synthetic form of the mineral hewettite was prepared via a new route in aqueous medium, starting either from the crystalline compound Li_1.1V₃O₈, or from its amorphous precursor. The anhydrous, crystalline derivative Ca_0.5V₃O₈ was obtained by heating the synthetic hewettite at 250°C under dynamic vacuum. The diffraction studies show that the 2D structure of Ca_0.5V₃O₈ involves the same V₃O₈ layers as in the hewettite or in Li_1+αV₃O₈. The stacking of the layers is similar to that in the metahewettite. A structural model is proposed, where the Ca²⁺ ions occupy octahedral sites in the interlayer space. The electrochemical behavior of Ca_0.5V₃O₈ vs. lithium insertion is presented. It is original and reveals particularly good performances in terms of stability during cycling at C/5 rate. The homologues obtained with Mg or Ba, instead of Ca, are briefly presented.     

Structure and Structural Nonrigidity of Tetrachlorodibenzo-p-Dioxin Radical Cations

Ab initio calculations showed that the tetrachlorodibenzo-para-dioxin radical cations (TCDD RCs) with a planar structure have two steady states with asymmetric dioxin cycles. The activation barriers between these states are up to 2 kcal/mole, so that the RCs may be regarded as being structurally nonrigid within the dioxin cycle. The 2,3,7,8-TCDD RC is more stable than the 1,4,6,9-TCDD RC, the energy difference being 5.2 kcal/mole. The adiabatic ionization potential of 2,3,7,8-TCDD (7.54 eV) is 0.1 eV smaller than the corresponding potential of 1,4,6,9-TCDD. These factors account for the increased hemoproteide affinity and hence increased biological activity of 2,3,7,8-TCDD.     

The synthesis of 6-trifluoroethyl-l-lysine: a method to introduce functionality at C-6 of l-lysine

Described is a method of introducing trifluoroalkyl groups at C-6 of lysine. This chemistry has the potential to introduce a variety of functionality at C-6 of lysine.     

Dicyclopentadienyl complexes of titanium,niobium, and tungsten in the controlled synthesis of poly(methyl methacrylate)

Organometallic compounds Cp₂TiCl₂, (EtC₅H₄)₂NbCl₂, and (PrⁱC₅H₄)₂WCl₂ were assessed as additives that control polymer chain growth in the polymerization of methyl methacrylate. In the presence of compounds mentioned in amounts comparable with that of the initiator, a uniform process with no gel-effect occured and respective linear increase in the molecular weight of the polymer up to high degrees of the monomer conversion was observed.     

Automorphisms with only infinite orbits on non-algebraic elements

 This paper generalizes results of F. K?rner from [4] where she established the existence of maximal automorphisms (i.e. automorphisms moving all non-algebraic elements). An ω-maximal automorphism is an automorphism whose powers are maximal automorphisms. We prove that any structure has an elementary extension with an ω-maximal automorphism. We also show the existence of ω-maximal automorphisms in all countable arithmetically saturated structures. Further we describe the pairs of tuples (ˉa,ˉb) for which there is an ω-maximal automorphism mapping ˉa to ˉb. Received: 12 December 2001 / Published online: 10 October 2002 Supported by the ``Fonds pour la Formation à la Recherche dans l'Industrie et dans l'Agriculture' Mathematics Subject Classification (2000): Primary: 03C50; Secondary: 03C57 Key words or phrases: Automorphism – Recursively saturated structure     

Nuclear superstructure {1/2, 0, 1/2} of an La<Subscript>0.93</Subscript>Sr<Subscript>0.07</Subscript>MnO<Subscript>3</Subscript> manganite orthorhombic crystal

The {1/2, 0, 1/2} nuclear superstructure in an La_0.93Sr_0.07MnO₃ manganite orthorhombic crystal is revealed using thermal-neutron diffraction. It is demonstrated that this superlattice belongs to the class of distortion-type structures and is directly associated with a 1/16-type ordering of Mn⁴⁺ and Mn³⁺ ions in a collinear ferromagnetic phase of the La_0.93Sr_0.07MnO₃ manganite.     

达草灭对莱茵衣藻(Chlamydomonas reinhardtii) 品系遗传后效应的研究

通过将莱菌衣藻（Chlamydomonas reinhardtii）6种达草灭抗性突变株分别与野生型株、丧失合成叶绿素b能力的cbnI-43等基因突变株和精氨酸依赖型突变株杂交对其后代进行四分析与随机分析，发现在Nfr-4-Nfr-7突变株中达草灭抗性状只有单一核基因遗传的性质，而在Nfr-1、Nfr-3～Nfr-7抗性株的抗性性状都是由同一个nfr-1基因（norflurazon resisanse）的突变所决定的，而Nfr-4抗性株的抗性性状是由另一滚突变等位基因nfr-2所决定的。在Nfr-1和Nfr-3抗性株中除了nfr-1基因的突变还有nfr-3基因突变的参与。