title: Ab initio calculation of anion proton affinity and ionization potential for energetic ionic liquids.
abstract: Developing a better understanding of the bulk properties of ionic liquids requires accurate measurements of the underlying molecular properties that help to determine the bulk behavior. Two computational methods are used in this work: second-order perturbation theory (MP2) and completely renormalized coupled cluster theory [CR-CC(2,3)], to calculate the proton affinity and ionization potential of a set of anions that are of interest for use in protic, energetic ionic liquids. Compared with experimental values, both methods predict similarly accurate proton affinities, but CR-CC(2,3) predicts significantly more accurate ionization potentials. It is concluded that more time intensive methods like CR-CC(2,3) are required in calculations involving open shell states like the ionization potential.
authors.affiliation: Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa, 50011, United States.
authors.forename: Caleb
authors.initials: C
authors.lastname: Carlin
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon
keywords: computational methods; coupled cluster; ionic liquid; ionization energy; open shell; proton affinity