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Register a new userBreakup of the aligned H$_2$ molecule by xuv laser pulses: A time-dependent treatment in prolate spheroidal coordinates
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We have carried out calculations of the triple-differential cross section for one-photon double ionization of molecular hydrogen for a central photon energy of $75$~eV, using a fully {it ab initio}, nonperturbative approach to solve the time-dependent Schro equation in prolate spheroidal coordinates. The spatial coordinates $xi$ and $eta$ are discretized in a finite-element discrete-variable representation. The wave packet of the laser-driven two-electron system is propagated in time through an effective short iterative Lanczos method to simulate the double ionization of the hydrogen molecule. For both symmetric and asymmetric energy sharing, the present results agree to a satisfactory level with most earlier predictions for the absolute magnitude and the shape of the angular distributions. A notable exception, however, concerns the predictions of the recent time-independent calculations based on the exterior complex scaling method in prolate spheroidal coordinates [Phys.~Rev.~A~{bf 82}, 023423 (2010)]. Extensive tests of the numerical implementation were performed, including the effect of truncating the Neumann expansion for the dielectronic interaction on the description of the initial bound state and the predicted cross sections. We observe that the dominant escape mode of the two photoelectrons dramatically depends upon the energy sharing. In the parallel geometry, when the ejected electrons are collected along the direction of the laser polarization axis, back-to-back escape is the dominant channel for strongly asymmetric energy sharing, while it is completely forbidden if the two electrons share the excess energy equally.
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We describe numerically the ionization process induced by linearly and circularly polarized XUV attosecond laser pulses on an aligned atomic target, specifically, the excited state Ne$^*(1s^22s^22p^5[{}^2text{P}^text{o}_{1/2}]3s[^1text{P}^o])$. We compute the excited atomic state by applying the time-dependent restricted-active-space self-consistent field (TD-RASSCF) method to fully account for the electronic correlation. We find that correlation-assisted ionization channels can dominate over channels accessible without correlation. We also observe that the rotation of the photoelectron momentum distribution by circularly polarized laser pulses compared to the case of linear polarization can be explained in terms of differences in accessible ionization channels. This study shows that it is essential to include electron correlation effects to obtain an accurate description of the photoelectron emission dynamics from aligned excited states.
Total and partial cross sections for breakup of ground rovibronic state of H$_2^+$by photon impact are calculated using the exact nonadiabatic nonrelativistic Hamiltonian without approximation. The converged results span six orders of magnitude. The breakup cross section is divided into dissociative excitation and dissociative ionization. The dissociative excitation channels are divided into contributions from principal quantum numbers 1 through 4. For dissociative ionization the kinetic energy sharing is calculated using a formally exact expression. These results are compared with approximate expressions, and it is shown that the Born-Oppenheimer result is surprisingly accurate, whereas using Born-Oppenheimer final states to extract the cross sections from the full nonadiabatic wave function produces pathologies near threshold.
Triple-differential cross sections for two-photon double ionization of molecular hydrogen are presented for a central photon energy of 30 eV. The calculations are based on a fully {it ab initio}, nonperturbative, approach to the time-dependent Schroedinger equation in prolate spheroidal coordinates, discretized by a finite-element discrete-variable-representation. The wave function is propagated in time for a few femtoseconds using the short, iterative Lanczos method to study the correlated response of the two photoelectrons to short, intense laser radiation. The current results often lie in between those of Colgan {it et al} [J. Phys. B {bf 41} (2008) 121002] and Morales {it et al} [J. Phys. B {bf 41} (2009) 134013]. However, we argue that these individual predictions should not be compared directly to each other, but preferably to experimental data generated under well-defined conditions.
A compact, few-parametric, physically adequate, 3-term variational trial function is used to calculate with high accuracy the energy of the ground state ${}^3Pi_u$ of the hydrogen molecule ${rm H}_2$ in strong magnetic field ${bf B}$ in the range $5times10^{10}, {rm G} leq B leq 10^{13},$G. The nuclei (protons) are assumed as infinitely massive (BO appproximation of zero order) and situated along the magnetic field line (parallel configuration).
Laser-induced electron diffraction is an evolving tabletop method, which aims to image ultrafast structural changes in gas-phase polyatomic molecules with sub-{AA}ngstrom spatial and femtosecond temporal resolution. Here, we provide the general foundation for the retrieval of multiple bond lengths from a polyatomic molecule by simultaneously measuring the C-C and C-H bond lengths in aligned acetylene. Our approach takes the method beyond the hitherto achieved imaging of simple diatomic molecules and is based upon the combination of a 160 kHz mid-IR few-cycle laser source with full three-dimensional electron-ion coincidence detection. Our technique provides an accessible and robust route towards imaging ultrafast processes in complex gas phase molecules with atto- to femto-second temporal resolution.
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