Cold collisions of electrons with molecules

Results are presented of high-resolution scattering experiments involving electron collisions with CO2 and CS2, between a few meV and 200 meV impact energy. Virtual state scattering is shown to dominate the low-energy behaviour for both species. The most striking features of the scattering spectrum for CS2 are, however, giant resonances with cross sections greater by more than an order of magnitude than those generally encountered in low-energy scattering. A strong feature centred at 15 meV is attributed to the involvement of CS2- and is interpreted to be a consequence of the virtual state effect.

Virtual state scattering with cold electrons: para-xylene and para-difluorobenzene

The scattering of electrons with kinetic energies down to a few meV by para-xylene and para-difluorobenzene has been observed experimentally with an electron beam energy resolution of 0.95 to 1.5 meV (full width half maximum). At low electron energies the collisions can be considered as cold scattering events because the de Broglie wavelength of the electron is considerably larger than the target dimensions. The scattering cross sections measured rise rapidly at low energy due to virtual state scattering. The nature of this scattering process is discussed using s- and p-wave phase shifts derived from the experimental data. Scattering lengths are derived of, respectively, -9.5+/-0.5 and -8.0+/-0.5 a.u. for para-xylene and para-difluorobenzene. The virtual state effect is interpreted in terms of nuclear diabatic and partially adiabatic models, involving the electronic and vibronic symmetries of the unoccupied orbitals in the target species. The concept of direct and indirect virtual state scattering is introduced, through which the present species, in common with carbon dioxide and benzene, scatter through an indirect virtual state process, whereas other species, such as perfluorobenzene, scatter through a direct process. (C) 2005 American Institute of Physics.

Giant resonances in cold electron scattering by CS2

Experimental data are presented for the scattering of cold electrons by CS2, for both integral and backward scattering, between a few meV and a few hundred meV impact energy. Giant resonances with cross sections in excess of 50 Angstrom(2) are observed below 100 meV, associated with the transient formation of CS2- at 15 meV and with the bend and symmetric stretch of CS2 at thresholds of 49 and 82 meV, respectively. The resonance at 49 meV is 2 orders of magnitude greater in cross section than a dipole impulsive model predicts. These structures are superimposed on a sharp rise in the scattering cross section at low energy, which may be attributed to virtual state scattering.

Total and single differential cross sections for simple resonant collisions using a fully orthonormal continuum-distorted-wave basis

Simple electron capture processes are studied using an orthonormal two state continuum-distorted-wave (CDW) basis. The suitability of the basis set is tested by comparing predictions for total and differential cross sections with available experimental data. Overall good agreement is obtained and the authors conclude that a relatively small CDW basis set may be suitable to model a wide variety of low-energy collisions if the members of this extended set are astutely chosen.

An exactly solvable four transition point model

Heavy particle collisions, in particular low-energy ion-atom collisions, are amenable to semiclassical JWKB phase integral analysis in the complex plane of the internuclear separation. Analytic continuation in this plane requires due attention to the Stokes phenomenon which parametrizes the physical mechanisms of curve crossing, non-crossing, the hybrid Nikitin model, rotational coupling and predissociation. Complex transition points represent adiabatic degeneracies. In the case of two or more such points, the Stokes constants may only be completely determined by resort to the so-called comparison- equation method involving, in particular, parabolic cylinder functions or Whittaker functions and their strong-coupling asymptotics. In particular, the Nikitin model is a two transition-point one-double-pole problem in each half-plane corresponding to either ingoing or outgoing waves. When the four transition points are closely clustered, new techniques are required to determine Stokes constants. However, such investigations remain incomplete, A model problem is therefore solved exactly for scattering along a one-dimensional z-axis. The energy eigenvalue is b(2)-a(2) and the potential comprises -z(2)/2 (parabolic) and -a(2) + b(2)/2z(2) (centrifugal/centripetal) components. The square of the wavenumber has in the complex z-plane, four zeros each a transition point at z = +/-a +/- ib and has a double pole at z = 0. In cases (a) and (b), a and b are real and unitarity obtains. In case (a) the reflection and transition coefficients are parametrized by exponentials when a(2) + b(2) > 1/2. In case (b) they are parametrized by trigonometrics when a(2) + b(2) <1/2 and total reflection is achievable. In case (c) a and b are complex and in general unitarity is not achieved due to loss of flux to a continuum (O'Rourke and Crothers, 1992 Proc. R. Sec. 438 1). Nevertheless, case (c) coefficients reduce to (a) or (b) under appropriate limiting conditions. Setting z = ht, with h a real constant, an attempt is made to model a two-state collision problem modelled by a pair of coupled first-order impact parameter equations and an appropriate (T) over tilde-tau relation, where (T) over tilde is the Stueckelberg variable and tau is the reduced or scaled time. The attempt fails because (T) over tilde is an odd function of tau, which is unphysical in a real collision problem. However, it is pointed out that by applying the Kummer exponential model to each half-plane (O'Rourke and Crothers 1994 J. Phys. B: At. Mel. Opt. Phys. 27 2497) the current model is in effect extended to a collision problem with four transition points and a double pole in each half-plane. Moreover, the attempt in itself is not a complete failure since it is shown that the result is a perfect diabatic inelastic collision for a traceless Hamiltonian matrix, or at least when both diagonal elements are odd and the off-diagonal elements equal and even.

A reactive force field simulation of liquid-liquid phase transitions in phosphorus

A force field model of phosphorus has been developed based on density functional (DF) computations and experimental results, covering low energy forms of local tetrahedral symmetry and more compact (simple cubic) structures that arise with increasing pressure. Rules tailored to DF data for the addition, deletion, and exchange of covalent bonds allow the system to adapt the bonding configuration to the thermodynamic state. Monte Carlo simulations in the N-P-T ensemble show that the molecular (P-4) liquid phase, stable at low pressure P and relatively low temperature T, transforms to a polymeric (gel) state on increasing either P or T. These phase changes are observed in recent experiments at similar thermodynamic conditions, as shown by the close agreement of computed and measured structure factors in the molecular and polymer phases. The polymeric phase obtained by increasing pressure has a dominant simple cubic character, while the polymer obtained by raising T at moderate pressure is tetrahedral. Comparison with DF results suggests that the latter is a semiconductor, while the cubic form is metallic. The simulations show that the T-induced polymerization is due to the entropy of the configuration of covalent bonds, as in the polymerization transition in sulfur. The transition observed with increasing P is the continuation at high T of the black P to arsenic (A17) structure observed in the solid state, and also corresponds to a semiconductor to metal transition. (C) 2004 American Institute of Physics.

Hydrogen bonding and collective proton modes in clusters and periodic layers of squaric acid: A density functional study

Hydrogen bonding in clusters and extended layers of squaric acid molecules has been investigated by density functional computations. Equilibrium geometries, harmonic vibrational frequencies, and energy barriers for proton transfer along hydrogen bonds have been determined using the Car-Parrinello method. The results provide crucial parameters for a first principles modeling of the potential energy surface, and highlight the role of collective modes in the low-energy proton dynamics. The importance of quantum effects in condensed squaric acid systems has been investigated, and shown to be negligible for the lowest-energy collective proton modes. This information provides a quantitative basis for improved atomistic models of the order-disorder and displacive transitions undergone by squaric acid crystals as a function of temperature and pressure. (C) 2001 American Institute of Physics.

Electron spectroscopy of doubly excited states in He produced by slow collisions of He2+ ions with Ba atoms

We measured ejected electron spectra caused by autoionization of doubly excited states in He atoms; the excited He was made by double electron capture of low-energy He2+ ions colliding with Ba atoms. Measurements were performed by means of zero degree electron spectroscopy at projectile energies from 40 to 20 keV. Electron spectra due to autoionization from the states He(2lnl') to He+(1s) for n greater than or equal to2, and those from He(3lnl') to He+ (2s or 2p) for n greater than or equal to3, were observed. Line peaks in the spectra were identified by comparing observed electron spectra with those of several theoretical calculations. It was found that doubly excited states of relatively high angular momenta such as the D and F terms were conspicuously created in a quite different manner from the cases of the production of doubly excited states by the use of photon, electron, or ion impacts on neutral He atoms. Rydberg states with large n values were observed with high population in both the He(2lnl') and He(3lnl') series. Other remarkable features in the electron spectra are described and the mechanisms for the production of these electron spectra are discussed qualitatively.

Fast-beam study of H2+ ions in an intense femtosecond laser field

A fast beam of H-2(+) ions, produced from a low energy ion accelerator, has been used for the first time in intense laser field experiments. The technique has enabled neutral dissociation products to be analysed and detected for the first time in such studies. Energy spectra of neutral and ionized fragments, product yields as a function of focused laser intensity and angular distributions of neutral dissociation products have been measured. Significant differences are observed between the present results and those obtained from experiments involving neutral H-2 molecules. These differences are indicative of the precursor H-2 molecule playing an important and hitherto neglected formative role in the laser-induced fragmentation processes.

Fragmentation of metastable SF6−* ions with microsecond lifetimes in competition with autodetachment

Fragmentation of metastable SF6-* ions formed in low energy electron attachment to SF₆has been investigated. The dissociation reaction SF6-*?SF5-+F has been observed ~ 1.5–3.4 µs and ~ 17–32 µs after electron attachment in a time-of-flight and a double focusing two sector field mass spectrometer, respectively. Metastable dissociation is observed with maximum intensity at ~ 0.3 eV between the SF6-* peak at zero and theSF5- peak at ~ 0.4 eV. The kinetic energy released in dissociation is low, with a most probable value of 18 meV. The lifetime of SF6-* decreases as the electron energy increases, but it is not possible to fit this decrease with statistical Rice–Ramsperger–Kassel/quasiequilibrium theory. Metastable dissociation of SF6-* appears to compete with autodetachment of the electron at all electron energies.

The 90-degree problem of scattering theory revisited: dynamical turbulence effects versus nonlinear effects

The 90° problem of cosmic-ray transport theory is revisited in this paper. By using standard forms of the wave spectrum in the solar wind, the pitch-angle Fokker–Planck coefficient and the parallel mean free path are computed for different resonance functions. A critical comparison is made of the strength of 90° scattering due to plasmawave effects, dynamical turbulence effects and nonlinear effects. It is demonstrated that, only for low-energy cosmic particles, dynamical effects are usually dominant. The novel results presented here are essential for an effective comparison of heliospheric observations for the parallel mean free path with the theoretical model results.

An investigation of Fe XVI emission lines in solar and stellar extreme-ultraviolet and soft X-ray spectra

New fully relativistic calculations of radiative rates and electron impact excitation cross-sections for Fe XVI are used to determine theoretical emission-line ratios applicable to the 251-361 and 32-77 angstrom portions of the extreme-ultraviolet (EUV) and soft X-ray spectral regions, respectively. A comparison of the EUV results with observations from the Solar Extreme-Ultraviolet Research Telescope and Spectrograph (SERTS) reveals excellent agreement between theory and experiment. However, for emission lines in the 32-49 angstrom portion of the soft X-ray spectral region, there are large discrepancies between theory and measurement for both a solar flare spectrum obtained with the X-Ray Spectrometer/Spectrograph Telescope (XSST) and for observations of Capella from the Low- Energy Transmission Grating Spectrometer (LETGS) on the Chandra X-ray Observatory. These are probably due to blending in the solar flare and Capella data from both first-order lines and from shorter wavelength transitions detected in second and third order. By contrast, there is very good agreement between our theoretical results and the XSST and LETGS observations in the 50-77 angstrom wavelength range, contrary to previous results. In particular, there is no evidence that the Fe XVI emission from the XSST flare arises from plasma at a much higher temperature than that expected for Fe XVI in ionization equilibrium, as suggested by earlier work.

2DRMP: A suite of two-dimensional R-matrix propagation codes

The R-matrix method has proved to be a remarkably stable, robust and efficient technique for solving the close-coupling equations that arise in electron and photon collisions with atoms, ions and molecules. During the last thirty-four years a series of related R-matrix program packages have been published periodically in CPC. These packages are primarily concerned with low-energy scattering where the incident energy is insufficient to ionize the target. In this paper we describe previous term2DRMP,next term a suite of two-dimensional R-matrix propagation programs aimed at creating virtual experiments on high performance and grid architectures to enable the study of electron scattering from H-like atoms and ions at intermediate energies.

Thomson scattering system at the Tokyo electron beam ion trap

A Thomson scattering system has been installed at the Tokyo electron beam ion trap for probing characteristics of the electron beam. A YVO4 green laser beam was injected antiparallel to the electron beam. The image of the Thomson scattering light from the electron beam has been observed using a charged-coupled device camera. By using a combination of interference filters, the spectral distribution of the Thomson scattering light has been measured. The Doppler shift observed for the scattered light is consistent with the beam energy. The beam radius dependence was investigated as a function of the beam energy, the beam current, and the magnetic field at the trap region. The variation of the measured beam radius against the beam current and the magnetic field were similar to those in Herrmann's prediction. The beam radius as a function of the beam energy was also similar to Herrmann's prediction but seemed to become larger at low energy. (C) 2002 American Institute of Physics.

Structural changes in quasi-one-dimensional many-electron systems: From linear to zigzag and beyond

Many-electron systems confined to a quasi-one-dimensional geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have been focused on the low-density regime, in which electrons are localized. The results reveal a wide variety of different charge and spin configurations, including linear and zig-zag chains, single-and double-strand helices, and twisted chains of dimers. The spin-spin coupling turns from weakly antiferromagnetic at relatively high density, to weakly ferromagnetic at the lowest densities considered in our computations. The stability of linear chains of localized charge has been investigated by analyzing the radial dependence of the self-consistent potential and by computing the dispersion relation of low-energy harmonic excitations.