Vibrational spectroscopy is a sensitive means to test the quality ofempirical force fields. In this talk I will discuss the progress thathas been made in using multipolar force fields for the investigationof linear and two-dimensional spectroscopy. The focus is not so muchon reproducing experimental observables but rather to highlight underwhat circumstances more elaborate interaction models are required inorder to make quantitative comparisons with experiments. Furthermore,with validated force fields at hand, additional interesting phenomenainvolving the solvent motion can be characterized. The systemsdiscussed include solvated cyanide and N-methyl-acetamide.

Computational vibrational spectroscopy from accurate force fields

248th National Meeting (2014)

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