Population Analysis, Bond Orders, and Valences

Abstract

When performing quantum chemical investigations, one usually concentrates on the values of the total energy and on different quantities related to the latter, like the geometrical parameters corresponding to an energy minimum, the vibrational frequencies that are determined by the shape of the potential energy surface around the energy minimum, etc. Often one wishes to get a better understanding of the system studied by utilizing not only the energetic data but also the information contained in the wave function. However, the wave function is usually defined by too big a set of numerical data to be directly used for that purpose, and one needs a sort of “data compression” to make any interpretation of the result possible.