Structure, Energetics, and Vibrational Spectrum of H3N..HOH
Journal of Physical Chemistry
American Chemical Society
The geometry of H3N-HOH is fully optimized by using a number of basis sets including 6-31G** and variants which add a second set of d-functions and a diffuse sp-shell. The internal geometries are altered very little as a result of complexation with the exception of a 0.008-A stretch of the bridging N-H bond; N-H-0 is within 5 O of linearity. The electronic binding energy of the complex is 5.7 kcal/mol, 1.2 kcal/mol of which is a result of electron correlation. The calculations confirm
the expected red shift and intensification of the v, band of the proton donor molecule within the complex. All of the intermolecular modes are calculated and used to help assign bands in the experimental spectrum.
Structure, Energetics, and Vibrational Spectrum of H3N..HOH Z. Latajka and S. Scheiner J. Phys. Chem. 1990 94, 217-221.