Premium
Factorization of interaction graphs with n ‐fold symmetry: Some applications in PPP calculation and molecular vibrational analysis
Author(s) -
Sarkar Jayanta,
Mukherjee Asok K.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:4<825::aid-qua5>3.0.co;2-z
Subject(s) - factorization , symmetry (geometry) , computational chemistry , benzene , chemistry , matrix (chemical analysis) , physics , mathematical physics , mathematics , quantum mechanics , geometry , algorithm , organic chemistry , chromatography
The G and F matrices in the molecular vibration problem, the secular matrix in Hückel 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. © 1996 John Wiley & Sons, Inc.