Es gibt zum Thema Orbitale einen Artikel, zu dem man sich per ftp ein
Mathematica-Notebook besorgen kann. Ich glaube, dort sind einige nützliche
Anregungen enthalten.
Der Artikel, aus dem ich unten einige Abschnitte kurz zitiere ("1" und "2" im
Text sind Verweise), stammt aus "Computers in Physics".
Grüße aus Münster!
Joachim Leuker
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Visualizing Atomic Orbitals
Jing B. Wang, Paul C. Abbott, and Jim F. Williams
Department of Physics, The University of Western Australia, Nedlands WA 6009,
Australia
The Mathematica software package provides a range of tools for working with
atomic systems. The symbolic tools include orthogonal polynomials and Clebsch-
Gordan coefficients whilst the graphical capabilities cover polar plots;
spherical plots; density plots; contour plots in two and three dimensions; and
animation. These tools are applied to the manipulation and visualisation of
atomic orbitals.
The probability distribution of the electron charge cloud in an atom, namely
the atomic orbital, often reveals crucial information in atomic physics. Visual
representation of such orbitals is invaluable to researchers working in this
field and also helps teaching atomic structures to physics or chemistry
students. The atomic orbital concepts were discussed in detail by Berry1 and
the cited papers therein, including several visualisation devices. However, the
newly developed symbolic package Mathematica2 provides a wider range of
graphical tools (including polar plots, spherical plots, density plots, contour
plots in two and three dimensions, and animation), which can be applied to help
visualise the radial and angular behaviour of multi-dimensional systems.
This article was prepared as a Mathematica Notebook, which is available via
anonymous ftp from earwax.pd.uwa.edu.au (130.95.156.3) under the directory
pub/Orbitals. To conserve space and to reduce the uploading time, all graphics
have been removed.
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