Double-electron above threshold ionization of helium

We present calculations of intense-field multiphoton ionization processes in helium at XUV wavelengths. The calculations are obtained from a full-dimensional integration of the two-electron time-dependent Schrödinger equation. A momentum-space analysis of the ionizing two-electron wavepacket reveals the existence of double-electron above threshold ionization (DATI). In momentum-space two distinct forms of DATI are resolved, namely non-sequential and sequential. In non-sequential DATI correlated electrons resonantly absorb and share energy in integer units of Ïlaser.

A possible model of benzimidazole binding to beta-tubulin disclosed by invoking an inter-domain movement.

Although it is well established that benzimidazole (BZMs) compounds exert their therapeutic effects through binding to helminth beta-tubulin and thus disrupting microtubule-based processes in the parasites, the precise location of the benzimidazole-binding site on the beta-tubulin molecule has yet to be determined. In the present study, we have used previous experimental data as cues to help identify this site. Firstly, benzimidazole resistance has been correlated with a phenylalanine-to-tyrosine substitution at position 200 of Haemonchus contortus beta-tubulin isotype-I. Secondly, site-directed mutagenesis studies, using fungi, have shown that other residues in this region of the protein can influence the interaction of benzimidazoles with beta-tubulin. However, the atomic structure of the alphabeta-tubulin dimer shows that residue 200 and the other implicated residues are buried within the protein. This poses the question: how might benzimidazoles interact with these apparently inaccessible residues? In the present study, we present a mechanism by which those residues generally believed to interact with benzimidazoles may become accessible to the drugs. Furthermore, by docking albendazole-sulphoxide into a modelled H. contortus beta-tubulin molecule we offer a structural explanation for how the mutation conferring benzimidazole resistance in nematodes may act, as well as a possible explanation for the species-specificity of benzimidazole anthelmintics.

Electron-impact fragmentation of Cl2-

merged beam technique has been used to investigate the fragmentation of the Cl ion in collisions with electrons over an energy range of 0–200 eV. We have measured absolute cross sections for detachment, detachment plus dissociation and dissociation processes. Over the energy range studied, the dominant breakup mechanism is dissociation. Dissociation is relatively enhanced in the e–+Cl collision system due to the suppression of the normally dominant detachment process, as a result of the large difference between the equilibrium internuclear distances of the Cl2 and Cl ground state potential curves. A prominent structure is observed just above the threshold in the Cl–+Cl+e– dissociation channel. It is proposed that the structure is a resonance associated with production and rapid decay of an excited state of the doubly charged Cl ion. A plausible mechanism for production of the di-anionic state based on an excitation plus capture process is suggested.

Radiative lifetimes of metastable states of negative ions

We present a technique for measuring the radiative lifetimes of metastable states of negative ions that involves the use of a heavy-ion storage ring. The method has been applied to investigate the radiative decay of the np3 2P1/2 levels of Te–(n=5) and Se–(n=4) and the 3p3 2D state of Si– for which the J=3/2 and 5/2 levels were unresolved. All of these states are metastable and decay primarily by emission of E2 and M1 radiation. Multi Configuration Dirac-Hartree-Fock calculations of rates for the transitions in Te– and Se– yielded lifetimes of 0.45 s and 4.7 s, respectively. The measured values agree well with these predicted values. In the case of the 2D state of Si–, however, our measurement was only able to set a lower limit on the lifetime. The upper limit of the lifetime that can be measured with our apparatus is set by how long the ions can be stored in the ring, a limit determined by the rate of collisional detachment. Our lower limit of 1 min for the lifetime of the 2D state is consistent with both the calculated lifetimes of 162 s for the 2D3/2 level and 27.3 h for the 2D5/2 level reported by O'Malley and Beck and 14.5 h and 12.5 h, respectively, from our Breit-Pauli calculations.

Predicting physical properties of ionic liquids

A simple method to predict the densities of a range of ionic liquids from their surface tensions, and vice versa, using a surface-tension-weighted molar volume, the parachor, is reported. The parachors of ionic liquids containing 1-alkyl-3-methylimidazolium cations were determined experimentally, but were also calculated directly from their structural compositions using existing parachor contribution data for neutral compounds. The calculated and experimentally determined parachors were remarkably similar, and the latter data were subsequently employed to predict the densities and surface tensions of the investigated ionic liquids. Using a similar approach, the molar refractions of ionic liquids were determined experimentally, as well as calculated using existing molar refraction contribution data for uncharged compounds. The calculated molar refraction data were employed to predict the refractive indices of the ionic liquids from their surface tensions. The errors involved in the refractive index predictions were much higher than the analogous predictions employing the parachor, but nevertheless demonstrated the potential for developing parachor and molar refraction contribution data for ions as tools to predict ionic liquid physical properties.

Analytically continued generalized continuum distorted waves

The continuum distorted-wave eikonal-initial-state (CDW-EIS) theory of Crothers and McCann (Crothers DSF and McCann JF, 1983 J. Phys. B: At. Mol. Opt. Phys. 16 3229 ) used to describe ionization in ion-atom collisions is generalized (G) to GCDW-EIS, to incorporate the azimuthal ange dependence into the final-state wavefunction. This is accomplished by the analytic continuation of hydrogenic-like wavefunctions from below to above threshold, using parabolic coordinates and quantum numbers including magnetic quantum numbers, thus providing a more complete set of states. At impact energies lower than 25 ke V u^{-1}, the total CDW-EIS ionization cross section falls off, with decreasing energy, too quickly in comparison with experimental data by Crothers and McCann. The idea behind and motivation for the GCDW-EIS model is to improve the theory with respect to experiment, by including contributions from non-zero magnetic quantum numbers. We also therefore incidentally provide a new derivation of the theory of continuum distorted waves for zero magnetic quantum numbers while simultaneously generalizing it.

Enhanced transmission in microwave arrays of periodic sub-wavelength apertures

In this paper we have conclusively proven that the "enhanced" optical transmission through a periodic array of sub-wavelength holes in metal films (Ebbessen's experiment) is the result of the array periodicity. This work has overturned the commonly accepted theory that the surface plasmons were responsible for the transmission enhancement. It was demonstrated that the reflectance, transmittance and frequency selectivity of the multilayered arrays can be efficiently modified by the aperture shapes.