Collect. Czech. Chem. Commun. 1983, 48, 34-40

Interpretation of a molecular wave function in terms of individual structures

Robert Ponec

Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Prague 6


A general method is presented suitable for the decomposition of a MO wave function into a set of non-orthogonal structures. Applying this method provides evidence that the generally accepted idea of the weight of a structure has no physical meaning and cannot therefore be used for interpreting the problems of structure and reactivity.