Astrochemistry is not only a fascinating and
active field of research.
It is also a computational chemist’s
Because of all the unusual molecules and
reactions that occur in this environment.
One example of a project we are pursuing
is the reaction of He+ with CO.
This reaction is very rare in any planetary
because He+ will typically
react with the first molecule with which it
If the density is relatively high, the He+
will become He in a matter of nanoseconds.
In the vacuum of interstellar space the
lifetime of He+ will be much longer
and this high energy ion may react with several
The He+ + CO reaction is
challenging to model because there are many
electronic states to consider (that is, there
are many Lewis Structures and electron
We are using multi-reference electronic
structure calculations to compute the potential
energy surfaces for the various electronic
states of the system as a first step towards
modeling the reactions.