A DIRECT METHOD OF APPROXIMATING FORCE CONSTANTS

Abstract

“A method will be described whereby a complete set of harmonic force constants can be calculated explicitly from the frequencies of a molecule and the molecular geometry. The procedure will be developed in terms of the F and G matrices introduced by Wilson. Examples of the application of the method to some simple molecules will be given and the relationship of the calculated force constants to what may be termed the true force constants, of the molecule will be discussed. The method appears, useful in making frequency assignments and in obtaining a good first approximation to the correct force constants.”