Magnetically quantized continuum distorted-wave theory in atomic and molecular collisions

The continuum distorted-wave eikonal initial-state (CDW-EIS) theory of Crothers and McCann (J Phys B 1983, 16, 3229) used to describe ionization in ion-atom collisions is generalized (G) to GCDW-EIS to incorporate the azimuthal angle dependence of each CDW in the final-state wave function. This is accomplished by the analytic continuation of hydrogenic-like wave functions 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 keVu(-1), the total ionization cross-section falls off, with decreasing energy, too quickly in comparison with experimental data. The idea behind and motivation for the GCDW-EIS model is to improve the theory with respect to experiment by including contributions from nonzero 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. (C) 2004 Wiley Periodicals, Inc.

Shifts in electron capture to the continuum at low collision energies: Enhanced role of target postcollision interactions

Measurements of electron velocity distributions emitted at 0degrees for collisions of 10- and 20-keV H+ incident ions on H-2 and He show that the electron capture to the continuum cusp formation, which is still possible at these low impact energies, is shifted to lower momenta than its standard position (centered on the projectile velocity), as recently predicted. Classical trajectory Monte Carlo calculations reproduce the observations remarkably well, and indicate that a long-range residual interaction of the electron with the target ion after ionization is responsible for the shifts, which is a general effect that is enhanced at low nuclear velocities.

Shifting of the electron-capture-to-the-continuum peak in proton-helium collisions at 10 and 20 keV

A refined theoretical approach has been developed to study the double-differential cross sections (DDCS's) in proton-helium collisions as a function of the ratio of ionized electron velocity to the incident proton velocity. The refinement is done in the present coupled-channel calculation by introducing a continuum distorted wave in the final state coupled with discrete states including direct as well as charge transfer channels. It is confirmed that the electron-capture-to-the-continuum (ECC) peak is slightly shifted to a lower electron velocity than the equivelocity position. Comparing measurements and classical trajectory Monte Carlo (CTMC) calculations at 10 and 20 keV proton energies, excellent agreement of the ECC peak heights is achieved at both energies. However, a minor disagreement in the peak positions between the present calculation and the CTMC results is noted. A smooth behavior of the DDCS is found in the present calculation on both sides of the peak whereas the CTMC results show some oscillatory behavior particularly to the left of the peak, associated with the statistical nature of CTMC calculations.

Semiclassical treatment of Wannier's theory when the exponent diverges

We consider a non-standard application of the Wannier model. A physical example is the single ionization of a hydrogenic beryllium ion with a fully stripped beryllium ion, where the ratio of the charge of the third particle to the charges of the escaping particles is 1/4; we investigate the single ionization by an electron of an atom comprising an electron and a nucleus of charge 1/4. An infinite exponent is obtained suggesting that this process is not tractable within the Wannier model. A modified version of Crothers' uniform semiclassical wavefunction for the outgoing particles has been adopted, since the Wannier exponents and are infinite for an effective charge of Z = 1/4. We use Bessel functions to describe the Peterkop functions u and u and derive a new turning point ?. Since u is well behaved at infinity, there exists only the singularity in u at infinity, thus we employ a one- (rather than two-) dimensional change of dependent variable, ensuring that a uniform solution is obtained that avoids semiclassical breakdown on the Wannier ridge. The regularized final-state asymptotic wavefunction is employed, along with a continuum-distorted-wave approximation for the initial-state wavefunction to obtain total cross sections on an absolute scale. © 2006 IOP Publishing Ltd.

Nonharmonic transverse vibration of the H-bonded molecules and the THz spectra in ice and water

A nonlinear equation of motion is found for the dimer comprising two charged H2O molecules. The THz dielectric response to nonharmonic vibration of a nonrigid dipole, forming the hydrogen bond (HB), is found in the direction transverse to this bond. An explicit expression is derived for the autocorrelator that governs the spectrum generated by transverse vibration (TV) of such a dipole. This expression is obtained by analytical solution of the truncated set of recurrence equations. The far infrared (FIR) spectra of ice at the temperature - 7 degrees C are calculated. The wideband, in the wavenumber (frequency) v range 0... 100.0 cm(-1), spectra are obtained for liquid water at room temperature and for supercooled water at -5.6 degrees C. All spectra are represented in terms of the complex permittivity epsilon(v) and the absorption coefficient alpha(v). The obtained analytical formula for epsilon comprises the term epsilon(perpendicular to) pertinent to the studied TV mechanism with three additional terms Delta epsilon(q), Delta epsilon(mu), and epsilon(or) arising, respectively, from: elastic harmonic vibration of charged molecules along the H-bond; elastic reorientation of HB permanent dipoles; and rather free libration of permanent dipoles in 'defects' of water/ice structure. The suggested TV-dielectric relaxation mechanism allows us: (a) to remove the THz 'deficit' of loss epsilon" inherent in previous theoretical studies; (b) to explain the THz loss and absorption spectra in supercooled (SC) water; and (c) to describe, in agreement with the experiment, the low- and high-frequency tails of the two bands of ice H2O located in the range 10...300 cm(-1). Specific THz dielectric properties of SC water are ascribed to association of water molecules, revealed in our study by transverse vibration of HB charged molecules. (C) 2006 Published by Elsevier B.V.