Low-lying energy levels of the FeH molecule

Multireference configuration interaction (MRCI) and complete active space second-order perturbation theory (CASPT2) calculations are performed on Fe₂ and Fe^? ₂. Although it is not possible to definitively identify the ground states of Fe₂ and Fe^? ₂, the calculations suggest that the ground state of Fe^? ₂ in ⁸Σ^? _u derived from 3d¹³4σ² _g4σ² _u and that the states observed in photodetachment are the ⁹Σ^? _g and ⁷Σ^? _g states with a 3d¹³4σ² _g4σ¹ _u occupation, but that the ground state of Fe₂ is ⁷Δ_u(3d¹⁴4σ² _g) and is not observed in the photo-detachment spectra.     

Infrared spectral changes with crystallization in poly(vinylchloride): Correlations with X-ray and density data

The influence of crystallinity and stereoregularity on the infrared (IR) spectrum of atactic PVC in the solid state has been studied by many researchers [1-12]. Although the molecules in commercial PVC consist of both syndiotactic and isotactic sequences, the bulk polymer is not highly stereoregular, having approximately 50% syndiotacticity. Its infrared spectrum is different from that of highly syndiotactic PVC [3,5,7,9,10-12], particularly in the carbon-to-chlorine stretching region where there are three bands located at 610(615), 635, and 690 cm^?1. These three bands are known to be of complex origin, since each band consists of more than one absorption frequency and its relative intensity depends on the physical state or history of the specimen [3,5,7,9,10-12]. The spectrum in this region is most rigorously interpreted in terms of chain conformational structure, the spatial arrangement of the atoms around the C-C1 bond. Thus, while changes in absorbance intensities for the bands with history do not necessarily reflect changes in crystallinity, their history dependence renders these bands potentially useful as crystallinity indicators.     

Dynamics of Robertson–Walker spacetimes with diffusion

We study the dynamics of spatially homogeneous and isotropic spacetimes containing a fluid undergoing microscopic velocity diffusion in a cosmological scalar field. After deriving a few exact solutions of the equations, we continue by analyzing the qualitative behavior of general solutions. To this purpose we recast the equations in the form of a two dimensional dynamical system and perform a global analysis of the flow. Among the admissible behaviors, we find solutions that are asymptotically de-Sitter both in the past and future time directions and which undergo accelerated expansion at all times.     

Hard diffractive quarkonium hadroproduction at high energies

We present a study of heavy quarkonium production in hard diffractive processes by pomeron exchange for Tevatron and LHC energies. The numerical results are computed using a recent experimental determination of the diffractive parton density functions in the pomeron and these are corrected by unitarity corrections through the gap survival probability factor. We give predictions for single as well as central diffractive ratios. These processes are sensitive to the gluon content of the pomeron at small Bjorken variable x and may be particularly useful in studying small-xphysics. They may also be a good place to test the different available mechanisms for quarkonium production at hadron colliders. PACS 13.60.Hb; 12.38.Bx; 12.40.Nn; 13.85.Ni; 14.40.Gx     

Branching exclusion process on a strip

We consider a model of stochastically interacting particles on an infinite strip of ²; in this model, known as a branching exclusion process, particles jump to each empty neighboring site with rate /4 and also can create a new particle with rate 1/4 at each one of these sites. The initial configuration is assumed to have a rightmost particle and we study the process as seen from the rightmost vertical line occupied. We prove that this process has exactly one invariant measure with the property thatH, the number of empty sites to the left of the rightmost particle, has an exponential moment. This refines a result presented by Bramson {eaet al.}, who proved that ford=1,H is finite with probability 1.     

The QCD pomeron in ultraperipheral heavy ion collisions: II. Heavy quark production

The heavy quark production in ultraperipheral heavy ion collisions is investigated, with particular emphasis on the results from the coherent interactions given by the two-photon process. One addresses the heavy quark total cross sections at photon level considering the saturation model and the BFKL dynamics in the color dipole picture. The corresponding cross sections at nuclear level are presented. It is verified that the QCD dynamics implies an enhancement of the cross section in comparison with previous calculations. Received: 30 January 2003 / Revised version: 26 March 2003 / Published online: 13 May 2003 RID="a" ID="a" e-mail: barros@ufpel.tche.br RID="b" ID="b" e-mail: magnus@if.ufrgs.br     

Ferroelectricity in antiferromagnetic phases of Eu1−xY xMnO3

This work reports an experimental investigation of the ferroelectric character of magnetic phases of the orthorhombic Eu_1−xY _xMnO₃ system at low temperatures. The temperature dependence of the polarization curves clearly reveals the existence of a re-entrant improper ferroelectric phase for x=0.2, 0.3 and 0.5. A ferroelectric phase is also stable for x=0.4, and we have no experimental evidence for its vanishing down to 7 K. From these and early results obtained using other experimental techniques, the corresponding (x,T) phase diagram was traced, yielding significant differences with regard to the ones previously reported.     

Two different synthetic routes involving the reaction of dodecylamine or nicotinamide with crystalline lamellar vanadylphosphate

The crystalline lamellar compound, VOPO₄·2H₂O, was employed as host to react with a long monoamine aliphatic chain, dodecylamine, and with an aromatic derivative, nicotinamide, using two distinct synthetic approaches: in the solid state and from aqueous solution. The resulting compounds were characterized by elemental analysis, infrared spectroscopy, X-ray diffractometry, thermogravimetry and SEM microscopy. From X-ray diffraction patterns, the calculated increase of the interlayer distance was 2.05 nm for the dodecylamine, containing product, which is in agreement with the intercalation process, and was observed with both reactions routes. On the contrary, the guest nicotinamide molecule was not inserted into the lamellar cavity. The reaction in the solid state caused a small modification of the phosphate microstructure, in comparison with the solution procedure. The aliphatic amine molecules are oriented in a bilayer inside the host cavity by forming an angle of 67° with the inorganic lamella. The thermal decomposition for both series of synthesized compounds did not demonstrate any difference in behavior.     

Structural, vibrational and optical studies on an amorphous Se90P10 alloy produced by mechanical alloying

We investigated some physicochemical properties of an amorphous Se(90)P(10) alloy produced by mechanical alloying through x-ray diffraction, Raman spectroscopy, optical absorption spectroscopy and EXAFS techniques. The total structure factor obtained from x-ray diffraction and the EXAFS χ(k) oscillations on the Se K edge were used in reverse Monte Carlo simulations to obtain structural information such as average coordination numbers and interatomic distances and the distribution of structural units present in the alloy. In addition, we also determined the vibrational modes and the optical band gap energy of the alloy.