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- W2394332780 abstract "In this paper, we proceed to show that both of the symmetrical and antisymmetrical factors in eigenpolynonlials are related to some simpler molecular graphs involving hctero atoms and will be described in theorem IV. Besides giving a few simple examples to show the applications of this theorem, we also derive the EP for complex systems such as polyfused-rings and poly-linked-rings. Analytical formulas of energy levels are obtained in the cases of poly-fused-cyclobutadiene and polyacene, from which the stabilities of these homologous series are predicted. The next problem to be solved is the molecular orbitals, theorem Ⅴ being given as a guide to calculate the LCAO coefficients in terms of molecular graphs. Formulas served to calculate the MO coefficients are given for some typical systems such as polyene, cyclopolyene and other ring-containing series. Thus far, we have unified and rationalized the treatment for simple MO theory." @default.
- W2394332780 created "2016-06-24" @default.
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- W2394332780 date "1977-01-01" @default.
- W2394332780 modified "2023-09-25" @default.
- W2394332780 title "GRAPH THEORY OF MOLECULAR ORBITALS II. SYMMETRICAL ANALYSIS AND CALCULATION OF MO COEFFICIENTS" @default.
- W2394332780 hasPublicationYear "1977" @default.
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