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Factorization of interaction graphs with n-fold symmetry: Some applications in PPP calculation and molecular vibrational analysis

✍ Scribed by Jayanta Sarkar; Asok K. Mukherjee

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 506 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:4<825::aid-qua5>3.0.co;2-z

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✦ Synopsis

The (6 and iF matrices in the molecular vibration problem, the secular matrix in Hiickel calculation including some nonneighbor interactions, and the Fock matrices at any stage of iteration in the Parker-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.