A theoretical study of the binding and electronic spectrum of the Mo-2 molecule

Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying singlet and triplet electronic states of the Mo-2 molecule. The bond order of the ground state has been analyzed based on the effective bond order (EBO), indicating that a fully developed sextuple bond is formed between the two Mo atoms. The experimentally observed excited states a(3)Sigma(+)(u) and A(1)Sigma(+)(u) have been determined and the so-called (3)Lambda excited state identified as the b(3)Sigma(+)(u) state, in agreement with experimental expectations. (C) 2007 Elsevier B.V. All rights reserved.

Luminescence enhancement of the Tb(III) ion with the thenoyltrifluoroacetonate ligand acting as an efficient sensitizer

The synthesis, structural investigation, and photophysical properties of the complex [Tb(TTA)(2)(NO(3)) (TPPO)(2)] are reported. Unlike the analog tris-diketonate complex [Tb(TTA)(3)(TPPO)(2)], the new complex presents abnormally high luminescence intensity centered on the terbium ion. Our results clearly suggest a higher energy transfer efficiency from the TEA antenna ligand to the Tb(III) ion in the bis-diketonate complex compared with that in the tris-diketonate complex. A mechanism involving the increasing of triplet state energy when one TTA ligand is replaced by the NO(3)(-) group in the first coordination sphere is suggested and experimentally investigated to explain the anomalous luminescence properties of the new complex [Tb(TTA)(2)(NO(3))(TPPO)(2)]. (C) 2010 Elsevier B.V. All rights reserved.

Photodegradation of Folate Sensitized by Riboflavin

Folate is shown to react with singlet-excited state of riboflavin in a diffusion controlled reaction and with triplet-excited state of riboflavin in a somewhat slower reaction with (3)k(q) = 4.8 x 10(8) L mol(-1) s(-1) in aqueous phosphate buffer at pH 7.4, ionic strength of 0.2 mol L(-1), and 25 degrees C. Singlet quenching is assigned as photo-induced reductive electron transfer from ground state folate to singlet-excited riboflavin, while triplet quenching is assigned as one-electron transfer rather than hydrogen atom transfer from folate to triplet-excited riboflavin, as the reaction quantum yield, phi = 0.32, is hardly influenced by solvent change from water to deuterium oxide, phi = 0.37. Cyclic voltammetry showed an irreversible two-electron anodic process for folate, E = 1.14 V versus NHE at a scan-rate of 50 mV s(-1), which appears to be kinetically controlled by the heterogeneous electron transfer from the substrates to the electrode. Main products of folate photooxidation sensitized by riboflavin were pterin-6-carboxylic acid and p-aminobenzoyl-L-glutamic acid as shown by liquid chromatographic ion-trap mass spectrometry (LC-IT-MS).

Polarizing beam splitter for dipolar molecules

We propose a coherent beam splitter for polarized heteronuclear molecules based on a stimulated Raman adiabatic passage scheme that uses a tripod linkage of electrotranslational molecular states. We show that for strongly polarized molecules the rotational dynamics imposes significantly larger Rabi frequencies than would otherwise be expected, but within this limitation, a full transfer of the molecules to two counterpropagating ground-state wave packets is possible.

Gravitational self-localization for spherical masses

In this work, I consider the center-of-mass wave function for a homogenous sphere under the influence of the self-interaction due to Newtonian gravity. I solve for the ground state numerically and calculate the average radius as a measure of its size. For small masses, M≲10−17 kg, the radial size is independent of density, and the ground state extends beyond the extent of the sphere. For masses larger than this, the ground state is contained within the sphere and to a good approximation given by the solution for an effective radial harmonic-oscillator potential. This work thus determines the limits of applicability of the point-mass Newton Schrödinger equations for spherical masses. In addition, I calculate the fringe visibility for matter-wave interferometry and find that in the low-mass case, interferometry can in principle be performed, whereas for the latter case, it becomes impossible. Based on this, I discuss this transition as a possible boundary for the quantum-classical crossover, independent of the usually evoked environmental decoherence. The two regimes meet at sphere sizes R≈10−7 m, and the density of the material causes only minor variations in this value.

Ultrafast dynamics of bis (n-butylimido) perylene thin films excited by two-photon absorption

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Excitations and finite-size properties of an integrable supersymmetric electronic model

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Incommensurate spin-density-wave and metal-insulator transition in the one-dimensional periodic Anderson model

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Positronium impact excitation of hydrogen molecule to B-1 Sigma(+)(u) and b(3)Sigma(+)(u) states

Calculation for the electronic excitation of the ground state of H-2 to B (1) Sigma(u)(+) and b(3) Sigma(u)(+) states by positronium- (Ps) atom impact has been carried out using the first Born approximation considering discrete Ps excitations up to n = 6 and Ps ionization in the final state. To include the effect of electron exchange, we propose an alternative approximation scheme in the light of the Rudge approach, which takes into account the composite nature of the Ps-atom projectile.

Mapping the Wigner distribution function of the Morse oscillator onto a semiclassical distribution function

The mapping of the Wigner distribution function (WDF) for a given bound state onto a semiclassical distribution function (SDF) satisfying the Liouville equation introduced previously by us is applied to the ground state of the Morse oscillator. The purpose of the present work is to obtain values of the potential parameters represented by the number of levels in the case of the Morse oscillator, for which the SDF becomes a faithful approximation of the corresponding WDF. We find that for a Morse oscillator with one level only, the agreement between the WDF and the mapped SDF is very poor but for a Morse oscillator of ten levels it becomes satisfactory. We also discuss the limit h --> 0 for fixed potential parameters.

Relaxation algorithm to hyperbolic states in Gross-Pitaevskii equation

A new version of the relaxation algorithm is proposed in order to obtain the stationary ground-state solutions of nonlinear Schrodinger-type equations, including the hyperbolic solutions. In a first example, the method is applied to the three-dimensional Gross-Pitaevskii equation, describing a condensed atomic system with attractive two-body interaction in a non-symmetrical trap, to obtain results for the unstable branch. Next, the approach is also shown to be very reliable and easy to be implemented in a non-symmetrical case that we have bifurcation, with nonlinear cubic and quintic terms. (c) 2006 Elsevier B.V. All rights reserved.

Effect of electron correlation on positronium formation in positron-helium scattering

A three-parameter correlated wave function for the helium ground state is used to study the scattering reaction e(+) + He --> He+ + Ps, where Ps stands for positronium atom. An exact analytical expression is constructed for the first Born scattering amplitude for Ps formation from helium. Based on this numerical results are presented for both differential and total cross-sections. It is demonstrated that the inner electronic correlation of the target atom plays a crucial role in explaining the discrepency between theory and experiment.

Solitons in tunnel-coupled repulsive and attractive condensates

We study solitons in the condensate trapped in a double-well potential with far-separated wells, when the s-wave scattering length has different signs in the two parts of the condensate. By employing the coupled-mode approximation it is shown that there are unusual stable bright solitons in the condensate, with the larger share of atoms being gathered in the repulsive part. Such unusual solitons derive their stability from the quantum tunneling and correspond to the strong coupling between the parts of the condensate. The ground state of the system, however, corresponds to weak coupling between the condensate parts, with the larger share of atoms being gathered in the attractive part of the condensate.

Dynamics of Bose-Einstein condensates in cigar-shaped traps

The Gross-Pitaevskii equation for a Bose-Einstein condensate confined in an elongated cigar-shaped trap is reduced to an effective system of nonlinear equations depending on only one space coordinate along the trap axis. The radial distribution of the condensate density and its radial velocity are approximated by Gaussian functions with real and imaginary exponents, respectively, with parameters depending on the axial coordinate and time. The effective one-dimensional system is applied to a description of the ground state of the condensate, to dark and bright solitons, to the sound and radial compression waves propagating in a dense condensate, and to weakly nonlinear waves in repulsive condensate. In the low-density limit our results reproduce the known formulas. In the high-density case our description of solitons goes beyond the standard approach based on the nonlinear Schrodinger equation. The dispersion relations for the sound and radial compression waves are obtained in a wide region of values of the condensate density. The Korteweg-de Vries equation for weakly nonlinear waves is derived and the existence of bright solitons on a constant background is predicted for a dense enough condensate with a repulsive interaction between the atoms.

Mixed-isotope Bose-Einstein condensates in rubidium

We consider the ground-state properties of mixed Bose-Einstein condensates of Rb-87 and Rb-85 atoms in the isotropic pancake trap for both signs of the interspecies scattering length. In the case of the repulsive interspecies interaction, there are the axially symmetric and symmetry-breaking ground states. The threshold for the symmetry-breaking transition, which is related to appearance of a zero dipole mode, is found numerically. For attractive interspecies interactions, the two condensates assume symmetric ground states for the numbers of atoms up to the collapse instability of the mixture.