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Confined systems within arbitrary enclosed surfaces

BURROWS, Brian and Cohen, M (2016) Confined systems within arbitrary enclosed surfaces. Journal of Physics B: Atomic, Molecular and Optical Physics, 49 (12). p. 125001. ISSN 0953-4075

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Abstract or description

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 no- tional 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 in- clude one-centre hydrogen-like atoms, the valence state of Li and the two centre molecular systems H2+ and HeH++ .

Item Type: Article
Faculty: Previous Faculty of Computing, Engineering and Sciences > Engineering
Depositing User: Brian BURROWS
Date Deposited: 11 Oct 2016 13:57
Last Modified: 25 May 2017 01:38
URI: http://eprints.staffs.ac.uk/id/eprint/2610

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