Strong parallel magnetic field effects on the hydrogen molecular ion

Equilibrium distances, binding energies and dissociation energies for the ground and low-lying states of the hydrogen molecular ion in a strong magnetic field parallel to the internuclear axis are calculated and refined, by using the two- dimensional pseudospectral method. High-precision results are presented for the binding energies over a wider field regime than already given in the literature (Kravchenko and Liberman 1997 Phys. Rev. A 55 2701). The present work removes a long- standing discrepancy for the R-eq value in the 1sigma(u) state at a field strength of 1.0 x 10(6) T. The dissociation energies of the antibonding 1pi(g) state induced by magnetic fields are determined accurately. We have also observed that the antibonding 1pi(g) potential energy curve develops a minimum if the field is sufficiently strong. Some unreliable results in the literature are pointed out and discussed. A way to efficiently treat vibrational processes and coupling between the nuclear and the electronic motions in magnetic fields is also suggested within a three-dimensional pseudospectral scheme.

Time-dependent electron interference prior to ionization in the hydrogen atom and hydrogen molecular ion

We investigate electron dynamics in the hydrogen atom and the hydrogen molecular ion when exposed to long wavelength laser pulses yet having intensity insufficient to ionize the system. We find that the field is still able to drive the electron, leading to time-dependent interference effects.

Computational challenges in atomic, molecular and optical physics

Six challenges are discussed. These are the laser-driven helium atom; the laser-driven hydrogen molecule and hydrogen molecular ion: electron scattering (with ionization) from one-electron atoms; the vibrational and rotational structure of molecules such as H-3(+) and water at their dissociation limits; laser- heated clusters; and quantum degeneracy and Bose-Einstein condensation. The first four concern fundamental few-body systems where use of high-performance computing (HPC) is currently making possible accurate modelling from first principles. This leads to reliable predictions and support for laboratory experiment as well as true understanding of the dynamics. Important aspects of these challenges addressable only via a terascale facility are set out. Such a facility makes the last two challenges in the above list meaningfully accessible for the first time, and the scientific interest together with the prospective role for HPC in these is emphasized.

Controlling dissociation processes in the D-2(+) molecular ion using high-intensity, ultrashort laser pulses

A novel technique is proposed to control the dissociation mechanism of small diatomic molecules. This technique, relying upon the creation of a coherent nuclear wavepacket, uses intense (> 10(14) W cm(-2)), ultrashort (similar to 10 fs) infrared laser pulses in a pump and probe scheme. In applying this technique to D-2(+) good agreement has been observed between a quantum simulation and experiment. This represents a major step towards quantum state control in molecules, using optical fields.

Imaging quantum vibrations on an ultrashort timescale: the deuterium molecular ion

The vibrational wavepacket revival of a basic quantum system is demonstrated experimentally. Using few-cycle laser pulse technology, pump and probe imaging of the vibrational motion of D+2 molecules is conducted, and together with a quantum-mechanical simulation of the excited wavepacket motion, the vibrational revival phenomenon has been characterised. The simulation shows good correlation with the temporal motion and structural features obtained from the data, relaying fundamental information on this diatomic system.

Rescattering-enhanced dissociation of a molecular ion

Dissociation of the CO2+ ion has been investigated in an intense ultrafast (55 fs) laser field by employing an intensity-selective scan technique and comparing the signals from linearly and circularly polarized pulses. Nonsequential contributions have been observed, highlighting the role of rescattering in the dissociative process.

Quantum chessboards in the deuterium molecular ion

We present a new algorithm for vibrational control in deuterium molecules that is feasible with current experimental technology. A pump mechanism is used for creating a coherent superposition of the D-2(+) vibrations. A short, intense infrared control pulse is applied after a chosen delay time to create selective interferences. A 'chessboard' pattern of states can be realized in which a set of even- or odd-numbered vibrational states can be selectively annihilated or enhanced. A technique is proposed for experimental realization and observation of this effect using 5 fs pulses of lambda = 790 nm radiation, with intermediate intensity (5 x 10(13) W cm(-2)).

Pathways to state-selective control of vibrational wavepackets in the deuterium molecular ion

The capability of intense ultrashort laser pulses to initiate, control and image vibrational wavepacket dynamics in the deuterium molecular ion has been simulated with a view to inform and direct future femtosecond pump-control-probe experiments. The intense-field coherent control of the vibrational superposition has been studied as a function of pulse intensity and delay time, to provide an indication of key constraints for experimental studies. For selected cases of the control mechanism, probing of the subsequent vibrational wavepacket dynamics has been simulated via the photodissociation (PD) channel. Such PD probing is shown to elucidate the modified wavepacket dynamics where the position of the quantum revival is sensitive to the control process. Through Fourier transform analysis the PD yield is also shown to provide a characterisation of the vibrational distribution. It has been shown that a simple 'critical R cut-off' approximation can be used to reproduce the effect of a probe pulse interaction, providing a convenient and efficient alternative to intensive computer simulations of the PD mechanism in the deuterium molecular ion.

Redistribution of vibrational population in a molecular ion with nonresonant strong-field laser pulses

We present an experimental demonstration of nonresonant manipulation of vibrational states in a molecule by an intense ultrashort laser pulse. A vibrational wave packet is generated in D-2(+) through tunnel ionization of D-2 by a few-cycle pump pulse. A similar control pulse is applied as the wave packet begins to dephase so that the dynamic Stark effect distorts the electronic environment of the nuclei, transferring vibrational population. The time evolution of the modified wave packet is probed via the D-2(+) photodissociation yield that results from the application of an intense probe pulse. Comparing the measured yield with a quasiclassical trajectory model allows us to determine the redistribution of vibrational population caused by the control pulse. ©

Dynamic tunnelling ionization of H-+(2) in intense fields

Intense-field ionization of the hydrogen molecular ion by linearly polarized light is modelled by direct solution of the fixed-nuclei time-dependent Schrodinger equation and compared with recent experiments. Parallel transitions are calculated using algorithms which exploit massively parallel computers. We identify and calculate dynamic tunnelling ionization resonances that depend on laser wavelength and intensity, and molecular bond length. Results for lambda similar to 1064 nm are consistent with static tunnelling ionization. At shorter wavelengths lambda similar to 790 nm large dynamic corrections are observed. The results agree very well with recent experimental measurements of the ion spectra. Our results reproduce the single peak resonance and provide accurate ionization rate estimates at high intensities. At lower intensities our results confirm a double peak in the ionization rate as the bond length varies.

A discrete time-dependent method for metastable atoms and molecules in intense fields

The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange mesh methods. The method is applied to calculate the quasienergies and ionization probabilities of atomic and molecular systems in intense static and dynamic electric fields. The gauge invariance and accuracy of the method is established. Applications to multiphoton ionization of positronium, the hydrogen atom and the hydrogen molecular ion are presented. At very high laser intensity, above the saturation threshold, we extend the method using a scaling technique to estimate the quasienergies of metastable states of the hydrogen molecular ion. The results are in good agreement with recent experiments. (C) 2004 American Institute of Physics.

Efficient grid treatment of the ionization dynamics of laser-driven H-2(+)

We implement a parallel, time-dependent hybrid finite-difference Lagrange mesh code to model the electron dynamics of the fixed-nuclei hydrogen molecular ion subjected to intense ultrashort laser Pulses, Ionization rates are calculated and compared with results from a previous finite-difference approach and also with published Floquet results. The sensitivity of the results to the gauge describing the electron-field interaction is studied. Visualizations of the evolving wave packets are also presented in which the formation of a stable bound-state resonance is observed.

Ionization dynamics of laser-driven H-2(+)

We set out aspects of a numerical algorithm used in solving the full-dimensionality time-dependent Schrodinger equation describing the electronic motion of the hydrogen molecular ion driven by an intense, linearly polarized laser pulse aligned along the molecular axis. This algorithm has been implemented within the fixed inter-nuclear separation approximation in a parallel computer code, a brief summary of which is given. Ionization rates are calculated and compared with results from other methods, notably the time-independent Floquet method. Our results compare very favourably with the precise predictions of the Floquet method, although there is some disagreement with other wavepacket calculations. Visualizations of the electron dynamics are also presented in which electron rescattering is observed.

Dissociation of H2+ from a short, intense, infrared laser pulse: proton emission spectra and pulse calibration

The proton energy spectrum from photodissociation of the hydrogen molecular ion by short intense pulses of infrared light is calculated. The time-dependent Schrödinger equation is discretized and integrated. For few-cycle pulses one can resolve vibrational structure, arising from the experimental preparation of the molecular ion. We calculate the corresponding energy spectrum and analyse the dependence on the pulse time delay, pulse length and intensity of the laser for ? ~ 790 nm. We conclude that the proton spectrum is a sensitive probe of both the vibrational populations and phases, and allows us to distinguish between adiabatic and nonadiabatic dissociation. Furthermore, the sensitivity of the proton spectrum from H2+ is a practical means of calibrating the pulse. Our results are compared with recent measurements of the proton spectrum for 65 fs pulses using a Ti:Sapphire laser (? ~ 790 nm) including molecular orientation and focal-volume averaging. Integrating over the laser focal volume, for the intensity I ~ 3 × 1015 W cm-2, we find our results are in excellent agreement with these experiments.

Microabrasion-corrosion of cast CoCrMo alloy in simulated body fluids

Wear and corrosion of metal-on-metal hip replacements results in wear debris and metal-ion release in vivo, which may subsequently cause pain and hypersensitivity for patients. Retrieved metal-on-metal hip replacements have revealed that two-body sliding wear and three-body abrasive wear are the predominant wear mechanisms. However, there is a lack of understanding of the combined effects of wear/corrosion, especially the effect of abrasion-corrosion.

This study investigates the sliding-corrosion and abrasion-corrosion performance of a cast CoCrMo alloy in simulated hip joint environments using a microabrasion rig integrated with an electrochemical cell. Tests have been conducted in 0.9% NaCl, phosphate buffered saline solution, 25% and 50% bovine serum solutions with 0 or 1 g cm(-3) SiC at 37 degrees C. Experimental results reveal that under abrasion-corrosion test conditions, the presence of proteins increased the total specific wear rate. Conversely, electrochemical noise measurements indicated that the average anodic current levels were appreciably lower for the proteinaceous solutions when compared with the inorganic solutions. A severely deformed nanocrystalline layer was identified immediately below the worn surface for both proteinaceous and inorganic solutions. The layer is formed by a recrystallisation process and/or a strain-induced phase transformation that occurs during microabrasion-corrosion. (C) 2008 Elsevier Ltd. All rights reserved.