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DOE OSTI · 22657886

Electron quantum dynamics in atom-ion interaction

Jenabi, M. J.
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Abstract

Electron transfer (ET) process and its dependence on the system parameters are investigated by solving two-dimensional time-dependent Schrödinger equation numerically using split operator technique. Evolution of the electron wavepacket occurs from the one-electron species hydrogen atom to another bare nucleus of charge Z > 1. This evolution is quantified by partitioning the simulation box and defining regional densities belonging to the two nuclei of the system. It is found that the functional form of the time-variations of these regional densities and the extent of ET process depend strongly on the inter-nuclear distance and relative values of the nuclear charges, which define the potential energy surface governing the electron wavepacket evolution. Also, the initial electronic state of the single-electron atom has critical effect on this evolution and its consequent (partial) electron transfer depending on its spreading extent and orientation with respect to the inter-nuclear axis.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY97 MATHEMATICS AND COMPUTINGELECTRON TRANSFERION-ATOM COLLISIONSPOTENTIAL ENERGYSCHROEDINGER EQUATIONTIME DEPENDENCETWO-DIMENSIONAL CALCULATIONSWAVE PACKETS

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Jenabi, M. J.. 2016-04-07. Electron quantum dynamics in atom-ion interaction. https://doi.org/10.1063/1.4944919

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