Presently, we using extremely rigorous
calculations on a model compound, NiCl2(PH3)2.
While this compound is not stable in the
laboratory, it does provide the simplest model
compound that can be treated on the computer and
retains all the essential features of the target
CCSD geometry optimizations and energies
of the lowest energy state of each spin for each
geometry will be calculated as benchmarks.
(CCSD is a well known, robust, and
accurate computational methodology.)
Less rigorous density functional
calculations (referred to as DFT calculations)
will be compared to the benchmark results to
determine the best basis set and functional to
We are also working on larger systems in
a similar fashion.
Once a reliable DFT method has been
established on the basis of several
progressively larger models, it will be applied
to the compounds synthesized by Dr. Kriley.
In the future we will calculate the IR and
electronic spectra of the molecules and the
transition states for transition from one isomer
to another and investigate the effect on the
structure of the solvent and the effect of being
in a crystal.