Electron quantum dynamics in atom-ion interaction
| Autor: | Hassan Sabzyan, M. J. Jenabi |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Chemistry
Quantum dynamics General Physics and Astronomy 02 engineering and technology Electron Hydrogen atom 021001 nanoscience & nanotechnology 01 natural sciences Schrödinger equation Ion Electron transfer symbols.namesake 0103 physical sciences Atom Potential energy surface symbols Physical and Theoretical Chemistry Atomic physics 010306 general physics 0210 nano-technology |
| Zdroj: | The Journal of chemical physics. 144(13) |
| ISSN: | 1089-7690 |
| Popis: | Electron transfer (ET) process and its dependence on the system parameters are investigated by solving two-dimensional time-dependent Schrodinger 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|