Abstract
A new model of electronic confinement in atoms and molecules is presented. This is based on the electronic flux J which is assumed to vanish on some notional bounding surface of arbitrary shape. J is necessarily calculated using an approximate wave-function, whose parameters are chosen to satisfy the required surface conditions. This model embraces the results of all previous calculations for which the wave-functions or their derivatives vanish on conveniently shaped surfaces, but now extends the theory to more general surfaces. Examples include one-centre hydrogen-like atoms, the valence state of Li and the two centre molecular systems and .
Original language | English |
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Article number | 125001 |
Journal | Journal of Physics B: Atomic, Molecular and Optical Physics |
Volume | 49 |
Issue number | 12 |
DOIs | |
State | Published - 25 May 2016 |
Bibliographical note
Publisher Copyright:© 2016 IOP Publishing Ltd.
Keywords
- atomic and molecular confinement
- electronic flux
- valence states