Center for Molecular Spectroscopy and Dynamics

KCS 2015

ABSTRACT: Many simple semi-empirical models of vibrational solvatochromism reported so

far were able to successfully describe, in some special cases, the vibrational response of small

infrared probes due to external environment. However, modeling the effects of intermolecular

interactions on the vibrational frequencies is challenging because they are quantum mechanical

in nature. In fact, the existing models are generally not acceptable in some important cases

because they are strictly electrostatic.