A Born-Oppenheimer Molecular Dynamics (BOMD) computational investigation is being expanded to investigate the effect of temperature on the structure and dynamics of Na+(tryptamine)(H2O)1-2 cluster ions. The calculations reveal fast isomerization in some instances even at low (T = 100K) temperatures. The dynamics calculations can be interpreted to elucidate the size of barriers to rearrangement. Additionally, the anharmonic mid-IR spectra are calculated and compared to experimental data to assign O-H and N-H stretching features.

BOMD calculations elucidate effect of temperature on Na+(tryptamine)(H2O)1-2 cluster ions

251st National Meeting (2016)

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