Figure 2.

(a) Far-IR gas phase ion dip action spectra of jet-cooled naphthalene–water (NW1) complexes (same as in Figure 1(b)) compared to the predictions of the (b) BOMD and (c) harmonic DFT (B3LYP) computations. The insets in parts (b) and (c) are the result of a 5× multiplication and a y-axis offset. Computational frequencies are scaled by a factor of 0.98. The blue trace in the BOMD spectrum is obtained from the deconvolution of the water motions within the complex, whereas the corresponding harmonic modes in the DFT spectrum involving water are represented as blue bars (red bars denote pure naphthalene modes). (d) Lowest energy conformation of the NW1 complex at the B3LYP level. (e) Spatial distribution of the O atom of the water molecule projected on the naphthalene plane, as derived from the BOMD trajectory (yellow corresponds to highest probability).