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- W1991941567 abstract "The exact valence shell effective hamiltonian is analyzed for one- and two-valence orbital systems using a second quantized formulation. The exact solutions of the exact effective hamiltonian are used, to display the meaning of each of its terms. The well-known αυ = −Ip and γυυ = Ip − Af relations are provided a molecular basis for certain special cases, thereby enabling molecular definitions for molecular “integrals” and allowing the determination of the molecule and bond length dependence of traditional semi-empirical “integrals”. It is shown how the presence of nonclassical terms in the effective hamiltonian destroys the pairing symmetry of alternate hydrocarbons." @default.
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- W1991941567 date "1976-03-01" @default.
- W1991941567 modified "2023-10-18" @default.
- W1991941567 title "Analysis of exact valence shell hamiltonian: Nonclassical terms and molecular based parameters" @default.
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- W1991941567 doi "https://doi.org/10.1016/0009-2614(76)80008-5" @default.
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