Parametrization of infrared intensities of small molecules and prediction of infrared intensities of large molecules

A quick survey of the main forms of intensity parameters is given, with particular stress on requirements of transferability to other molecules and on physical meaning. It is shown that electrooptical parameters are the most appealing form of parameters for prediction purposes. It is also shown that equilibrium charges and charge fluxes, which can be determined univocally from electrooptical parameters, provide a very simple interpretation of the electrical behavior of molecules and elucidate some of the so-far-unexplained features related to the interpretation of infrared intensities.Published in Zhurnal Prikladnoi Spektroskopii, Vol. 42, No. 2, pp. 265–282, February, 1985.