Benchmarking ab initio binding energies of hydrogen-bonded molecular clusters based on FTIR spectroscopy.

Abstract

Models of formation and growth of atmospheric aerosols are highly dependent on accurate cluster binding energies. These are most often calculated by ab initio electronic structure methods but remain associated with significant uncertainties. We present a computational benchmarking study of the Gibbs free binding energies in molecular complexes and clusters… (More)
DOI: 10.1021/jp5037537

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