Vibrational Mean-Square Amplitude Matrices. XIII. Remarks on Computing Mean-Square Amplitude Matrices.

Abstract

The previously evaluated secular equations involving the mean-square amplitude matrix () have been extended to [image] where m = 0, [plus or minus] 1, + 2.... For the negative values of m, (GF)m must be interpreted as (F-1G-1)-m. It is pointed out that in cases where the F matrix is known, the extended secular equations give sufficient relations to compute the complete [SIGMA] matrix in the general case of polyatomic molecules.