Related papers: Competing Ionization and Dissociation in the H$_2$…
We investigate theoretically the dissociative ionization of a H2+ molecule using two ultrashort laser (pump-probe) pulses. The pump pulse prepares a dissociating nuclear wave packet on an ungerade surface of H2+. Next, an UV (or XUV) probe…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
Ionization collisions have important consequences in many physical phenomena, and the mechanism that leads to ionization is not universal. Double differential cross sections (DDCSs) are often used to identify ionization mechanisms because…
The rotational excitation of the three asymmetric-top molecular ion isotopologues H$_2$O$^+$, HDO$^+$, and D$_2$O$^+$ is studied theoretically using a combined framework of electron-molecule R-matrix scattering theory, multichannel…
A new type of disorder-driven electronic percolation transition is found for two-dimensional electron gas (2DEG), based on a quantum cellular automaton model. This transition is shown to be accompanied with a metal-insulator transition, as…
Quantum interference between multiple pathways in molecular photodissociation often results in angular momentum polarization of atomic products and this can give deep insight into fundamental physical processes. For dissociation of diatomic…
The motion of a eukaryotic cell presents a variety of interesting and challenging problems from both a modeling and a computational perspective. The processes span many spatial scales (from molecular to tissue) as well as disparate time…
We study mutual dissociation of heavy nuclei in peripheral collisions at ultrarelativistic energies. Earlier this process was proposed for beam luminosity monitoring via simultaneous registration of forward and backward neutrons in zero…
The modelling of emission spectra of molecules seen in interstellar clouds requires the knowledge of collisional rate coefficients. Among the commonly observed species, N$_2$H$^+$ is of particular interest since it was shown to be a good…
We used the multichannel quantum defect theory to compute cross sections and rate coefficients for the dissociative recombination of CH$^+$ initially in its lowest vibrational level $v_i^+ = 0$ with electrons of incident energy bellow $0.2$…
We present an effective two-channel model for reactive collisions of cold atoms. It augments elastic molecular channels with an irreversible, inelastic loss channel. Scattering is studied with the distorted-wave Born approximation and…
Context. Molecular hydrogen and its cation H+2 are among the first species formed in the early Universe, and play a key role in the thermal and chemical evolution of the primordial gas. In molecular clouds, H+2 ions formed through…
In the first part of this paper, the different distinguishable pathways and regions of the single and sequential double ionization are determined and discussed. It is shown that there are two distinguishable pathways for the single…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
Electron collisions with O$_2$ at scattering energies below 1 eV are studied in the fixed-nuclei approximation for a range of internuclear separations using the ab initio molecular R-matrix method. The $^2\Pi_g$ scattering eigenphases and…
High harmonic spectroscopy has the potential to combine attosecond temporal with sub-Angstrom spatial resolution of the early nuclear and multielectron dynamics in molecules. It involves strong field ionization of the molecule by the IR…
Coupled electronic and nuclear motions govern chemical reactions, yet disentangling their interplay during bond rupture remains challenging. Here we follow the light-induced fragmentation of Br$_2$ using a coincidence-based multi-messenger…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
We have calculated quantum reactive and elastic cross-sections for D$^{+}+$ para-H$_2$($v$=0, $j$=0) $\rightarrow$ H$^+$ + HD collisons using the hyperspherical quantum reactive scattering method [Chem. Phys. Lett. 1990,169, 473]. The…