are vital to almost all of chemistry.
From biochemistry to material science you
find that ions are deeply involved in the
Often, an ion and a neutral molecule are
strongly attracted to each as an ion-molecule
Calculating accurate potential energy
surfaces for ions interacting with molecules is
a challenging problem and such calculations
provide important information for modeling the
formation of ion-molecule complexes.
These types of calculation require
careful attention to the quality of the
calculation so that potential energy surface is
accurate over a wide range of geometries for the
In addition, we are particularly
interested in negative ions.
These ions offer two challenges for
First, because of the extra electron more
care is often required in calculating the
properties of these ions, and second, some
anions are metastable (meaning that after a
short time they spit out the extra electron
because the neutral molecule is more stable than
Presently we are exploring negative ions
of molecules that have large quadrupole moments.
Such molecules have two means of
attracting the extra electron: the typical idea
of an electron being captured into a normally
empty orbital and the additional attraction to
the quadrupole moment.
There has been continued interest in
exploring the roles of these two means of