Visualizing electronic density of atoms and molecules with AViz
Joey Fox, Or Cohen, Eduardo Warszawski and Joan Adler
The three-dimensional nature of the electronic wavefunctions
of the hydrogen atom for different states is subtle and almost impossible
to comprehend from a two dimensional drawing. Using an ``off label''
implementation of the the AViz atomistic visualization package we have
created three dimensional visualizations showing clearly the geometry
of different states.
Dots with densities corresponding to the electronic probability density
and color coding to emphasise more dense regions as well as slicing and
rotation to aid depth perception.
For the hydrogen atom, the densities can be calculated from the
analytic solution. For other cases numerical solution of the Schroedinger
equation is needed, nevertheless,
this approach has been extended to more complex systems.
Density Functional Theory was applied to lithium atoms
as well as to hydrogen, methane and ethylene molecules.
Further directions such as observing the difference between
sp2 and sp3 states in carbon are also being explored on the way to
visualizing the electron densities of carbon atoms in a lattice.
This approach has applications to both Physics Education
(modern physics and quantum mechanics courses)
and to research.
Links to the visualizations can be found at
We thank Leeor Kronik for advice on Density Functional theory and software.
[Abstract in pdf]
[ Joey's site][ Or's site]
Eduardo's color instructions][final poster pdf]