4.4 Article

Ab Initio Calculation of Anion Proton Affinity and Ionization Potential for Energetic Ionic Liquids

Journal

JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 36, Issue 9, Pages 597-600

Publisher

WILEY
DOI: 10.1002/jcc.23838

Keywords

ionic liquid; proton affinity; ionization energy; computational methods; coupled cluster; open shell

Funding

  1. Air Force Office of Scientific Research under AFOSR [FA9550-11-1-0099]

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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. (c) 2015 Wiley Periodicals, Inc.

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