A computational investigation is being performed to investigate the structure and vibrational stretching frequencies of M+(tryptamine)(H2O)n cluster ions. The aim of the study is to provide unambiguous assignments of every O-H and N-H stretching feature in previously reported experimental infrared spectra of M+(tryptamine)(H2O)nAr0-1 cluster ions. In the Born-Oppenheimer Molecular Dynamics (BOMD) approach, ab initio calculations are combined with molecular dynamics techniques to model the clusters at experimental temperatures. This approach provides excellent agreement between experiment and calculation and does not require any frequency scaling or harmonic approximations.

BOMD study of M+(tryptamine)(H2O)n cluster ions

249th National Meeting (2015)

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