Astrochemistry is not only a fascinating and active field of research.  It is also a computational chemist’s dream.  Why?  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 atmosphere  because He+ will typically react with the first molecule with which it collides.  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 m​uch longer and this high energy ion may react with several different molecules.  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 configurations).  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.

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