FACTORIZATION OF INTERACTION GRAPHS WITH N-FOLD SYMMETRY - SOME APPLICATIONS IN PPP CALCULATION AND MOLECULAR VIBRATIONAL ANALYSIS

摘要

The G and F matrices in the molecular vibration problem, the secular matrix in Huckel calculation including some nonneighbor interactions, and the Fock matrices at any stage of iteration in the Pariser-Parr-Pople (PPP) calculations on cis- and trans-butadiene, benzene, and s-triaminobenzene systems have been shown to be factorizable by representing them graphically and then applying the generalized technique of splitting of graphs with n-fold symmetry. (C) 1996 John Wiley & Sons, Inc. [References: 39]