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- W2024505597 abstract "The hamiltonian matrices of alkanes in the basis of bond orbitals (BOs) have been presented in common form (H = H(0) + H(1)) as a sum of zero order (H(0)) and first order (H(1)) terms. The relevant common expressions for orthogonal localized molecular orbitals (LMOs) have been constructed by means of the Brillouin theorem and perturbation theory. It has been demonstrated that the expansions in the form of power series for both localized MOs and one-electron density matrix (DM) (V. Gineityte and D. Shatkovskaya, J. Mol. Struct. (Theochem), 201 (1989) 49; Int. J. Quantum Chem., 39 (1991) 11) represented in the BO basis contain the same combinations of the matrix H(1) blocks with different coefficients. Thus, the LMOs and DM of alkanes are shown to be interrelated and characterized by the same dependence on the molecular structure. The established relation has been used to account for known common peculiarities of the LMOs and DM of alkanes." @default.
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- W2024505597 date "1993-11-01" @default.
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- W2024505597 title "On the relation between localized molecular orbitals and one-electron density matrices of alkanes" @default.
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- W2024505597 doi "https://doi.org/10.1016/0166-1280(93)90100-p" @default.
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