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Factorization of interaction graphs with n-fold symmetry: Some applications in PPP calculation and molecular vibrational analysis (1996)

Sarkar, Jayanta ; Mukherjee, Asok K.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 60 (1996), S. 825-832

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

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