Extracting S-matrix poles for resonances from numerical scattering data: Type-II Pade reconstruction

We present a FORTRAN 77 code for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical continuation of the S-matrix element is performed by constructing a type-II Pade approximant from given physical values (Bessis et al. (1994) [421: Vrinceanu et al. (2000) [24]; Sokolovski and Msezane (2004) [23]). The algorithm involves iterative 'preconditioning' of the numerical data by extracting its rapidly oscillating potential phase component. The code has the capability of adding non-analytical noise to the numerical data in order to select 'true' physical poles, investigate their stability and evaluate the accuracy of the reconstruction. It has an option of employing multiple-precision (MPFUN) package (Bailey (1993) [451) developed by D.H. Bailey wherever double precision calculations fail due to a large number of input partial waves (energies) involved. The code has been successfully tested on several models, as well as the F + H-2 -> HE + H, F + HD : HE + D, Cl + HCI CIH + Cl and H + D-2 -> HD + D reactions. Some detailed examples are given in the text.

Metastable anions of dinitrobenzene: Resonances for electron attachment and kinetic energy release

Attachment of free, low-energy electrons to dinitrobenzene (DNB) in the gas phase leads to DNB as well as several fragment anions. DNB, (DNB-H), (DNB-NO), (DNB-2NO), and (DNB-NO2) are found to undergo metastable (unimolecular) dissociation. A rich pattern of resonances in the yield of these metastable reactions versus electron energy is observed; some resonances are highly isomer-specific. Most metastable reactions are accompanied by large average kinetic energy releases (KER) that range from 0.5 to 1.32 eV, typical of complex rearrangement reactions, but (1,3-DNB-H)(-) features a resonance with a KER of only 0.06 eV for loss of NO. (1,3-DNB-NO)(-) offers a rare example of a sequential metastable reaction, namely, loss of NO followed by loss of CO to yield C5H4O- with a large KER of 1.32 eV. The G4(MP2) method is applied to compute adiabatic electron affinities and reaction energies for several of the observed metastable channels. (C) 2010 American Institute of Physics. [doi:10.1063/1.3514931]

Enhancement of positron annihilation on molecules due to vibrational Feshbach resonances

The zero-range potential model is used to investigate positron collisions and annihilation with molecules. The Kr dimer is considered as an example. It is shown that (i) although positrons do not bind to individual Kr atoms, they do form bound states with Kr. (ii) A sequence of vibrationally excited states of the positron-molecule complex extends into the positron continuum, where it manifests as vibrational Feshbach resonances. (iii) These resonances give a very large contribution to the positron annihilation rate. Even after averaging over the thermal positron energy distribution, the contribution of the lowest Feshbach resonance exceeds that of the non-resonant background by an order of magnitude. © 2002 Elsevier Science B.V. All rights reserved.

Ubiquitous Nature of Multimode Vibrational Resonances in Positron-Molecule Annihilation

Positron annihilation on many molecules occurs via positron capture into vibrational Feshbach resonances, with annihilation rates often further enhanced by energy transfer to vibrational excitations weakly coupled to the positron continuum. Data presented here uncover another scenario in which the positron couples directly to a quasicontinuum of multimode vibrational states. A model that assumes excitation and escape from a statistically complete ensemble of multimode vibrations is presented that reproduces key features of the data.

Dense spectrum of resonances and particle capture in a near-black-hole metric

We show that a quantum scalar particle in the gravitational field of a massive body of radius R which slightly exceeds the Schwarzschild radius rs, possesses a dense spectrum of narrow resonances. Their lifetimes and density tend to infinity in the limit R?rs. We determine the cross section of the particle capture into these resonances and show that it is equal to the absorption cross section for a Schwarzschild black hole. Thus, a nonsingular static metric acquires black-hole properties before the actual formation of a black hole.

R-matrix Floquet theory of multiphoton processes:XIII. Resonances in H multiphoton detachment

The results of calculations investigating the effects of autodetaching resonances on the multiphoton detachment spectra of H are presented. The R-matrix Floquet method is used, in which the coupling of the ion with the laser field is described non-perturbatively. The laser field is fixed at an intensity of 10 W cm, while frequency ranges are chosen such that the lowest autodetaching states of the ion are excited through a two- or three-photon transition from the ground state. Detachment rates are compared, where possible, to previous results obtained using perturbation theory. An illustration of how non-lowest-order processes, involving autodetaching states, can lead to light-induced continuum structures is also presented. Finally, it is demonstrated that by using a frequency connecting the 1s and 2s states, the probability of exciting the residual hydrogen atom is significantly enhanced.

Quantitative structure-toxicity relationships for chlorophenols to bioluminescent lux-marked bacteria using atom-based semi-empirical molecular-orbital descriptors

Literature data on the toxicity of chlorophenols for three luminescent bacteria (Vibrio fischeri, and the lux-marked Pseudomonas fluorescens 10586s pUCD607 and Burkholderia spp. RASC c2 (Tn4431)) have been analyzed in relation to a set of computed molecular physico-chemical properties. The quantitative structure-toxicity relationships of the compounds in each species showed marked differences when based upon semi-empirical molecular-orbital molecular and atom based properties. For mono-, di- and tri-chlorophenols multiple linear regression analysis of V. fischeri toxicity showed a good correlation with the solvent accessible surface area and the charge on the oxygen atom. This correlation successfully predicted the toxicity of the heavily chlorinated phenols, suggesting in V. fischeri only one overall mechanism is present for all chlorophenols. Good correlations were also found for RASC c2 with molecular properties, such as the surface area and the nucleophilic super-delocalizability of the oxygen. In contrast the best QSTR for P. fluorescens contained the 2nd order connectivity index and ELUMO suggesting a different, more reactive mechanism. Cross-species correlations were examined, and between V. fischeri and RASC c2 the inclusion of the minimum value of the nucleophilic susceptibility on the ring carbons produced good results. Poorer correlations were found with P. fluorescens highlighting the relative similarity of V. fischeri and RASC c2, in contrast to that of P. fluorescens.

Tuneable magneto-optical metamaterials based on photonic resonances in nickel nanorod arrays

We investigate the magneto-optical properties of a nanostructured metamaterial comprised of arrays of nickel nanorods embedded in an anodized aluminum oxide template. The rods are grown using a self-assembly bottom-up technique that provides a uniform, quasi-hexagonal array over a large area, quickly and at low cost. The tuneability of the magneto-optic response of the material is investigated by varying the nanorod dimensions: diameter, length and inter-rod spacing as well as the overall thickness of the template. It is demonstrated that the system acts as a sub-wavelength light trap with enhanced magneto-optical properties occurring at reflectivity minima corresponding to photonic resonances of the metamaterial. Changes in dimensions of the nickel rods on the order of tens of nanometers cause a spectral blue-shift in the peak magneto-optical response of 270 nm in the visible range. A plasmonic enhancement is also observed at lower wavelengths, which becomes increasingly damped with larger diameters and increased volume fraction of nickel inclusions. This type of structure has potential applications in high density magneto-optical data storage (up to 1011–12 rods per square inch), ultrafast magneto-plasmonic switching and optical components for telecommunications.

Nonlinearly coupled localized plasmon resonances: Resonant second-harmonic generation

The efficient resonant nonlinear coupling between localized surface plasmon modes is demonstrated in a simple and intuitive way using boundary integral formulation and utilizing second-order optical nonlinearity. The nonlinearity is derived from the hydrodynamic description of electron plasma and originates from the presence of material interfaces in the case of small metal particles. The coupling between fundamental and second-harmonic modes is shown to be symmetry selective and proportional to the spatial overlap between polarization dipole density of the second-harmonic mode and the square of the polarization charge density of the fundamental mode. Particles with high geometrical symmetry will convert a far-field illumination into dark nonradiating second-harmonic modes, such as quadrupoles. Effective second-harmonic susceptibilities are proportional to the surface-to-volume ratio of a particle, emphasizing the nanoscale enhancement of the effect.

An investigation of the ((3p)(4s) ) resonances in the elastic scattering of electrons by argon atoms

Initial results are presented on the elastic scattering of electrons by argon atoms in the neighbourhood of the well known ((3p) (4s)) resonances. An R-matrix calculation is employed to investigate how the resonance characteristics change as the spin-orbit interaction is switched on.

Dense spectrum of resonances and spin-1/2 particle capture in a near-black-hole metric

We show that a spin-1/2 particle in the gravitational field of a massive body of radius R which slightly exceeds the Schwarzschild radius rs, possesses a dense spectrum of narrow resonances. Their lifetimes and density tend to infinity in the limit R → rs. We determine the cross section of the particle capture into these resonances and show that it is equal to the spin-1/2 absorption cross section for a Schwarzschild black hole. Thus black-hole properties may emerge in a non-singular static metric prior to the formation of a black hole.