An adjusted valence force field (AVFF) for polyatomic molecules

Abstract

An empirical adjustment concept for valence force-type potential energy functions, called the adjusted valence force field (AVFF), is discussed. In this concept, bond—bond, bond—angle and angle—angle interactions about a given nonterminal atom are correlated with the corresponding principal valence force constants through a single weighting factor. Results obtained using the AVFF have been found to compare favorably with those derived using other types of vibrational potential energy functions. The application of the AVFF to selected gaseous tetrahedral MX 4 molecules is presented as a case in point.