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Confined systems within arbitrary enclosed surfaces

B. L. BurrowsMathematics Section Faculty of Computing, Engineering and Sciences Staffordshire University, College Road, Stoke-on-Trent,ST4 2DE UKM. CohenDepartment of Physical Chemistry The Hebrew University of Jerusalem Jerusalem 91904, Israel
2016en
ABI

Аннотация

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++ .

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