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1 Wiadomości Chemiczne

1 2005

1 Wojciechowski P. M.

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Naturalne orbitale wiązań : metoda NBO

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Wojciechowski P. M.

Wiadomości Chemiczne

2005

tom [Z] 59, 3-4

193--212

Natural bond orbital (NBO) analysis based on Löwdin's concept of "natural'' orbitals [1] is used to describe the unique set of orthonormal 1-electron functions and to express the density θ(r) of ρ(r) Ψ. Natural bond orbitals are typically localized orbitals and provide the most accurate possible "natural Lewis structure'' pattern of Ψ, because all orbital details like polarization coefficient or atomic hybrid composition are mathematically chosen to include the highest possible percentabe of the electron density [2]. This concept adapted by Frank Weinhold and co-workes in NBO's package [3] provides the information about charges, bond types, hybrid directions, resonance weights, bond orders, etc. The NBO program comprises a sequence transformation from the input basis set to various localized basis sets, including natural atomic (NAO), hybrid (NHO), and (semi-)localized molecular orbital (NLMO) sets. Widespread acceptance of the NBO paradigm by scientist in all fields of chemistry results in over 500 published applications per year. NBO-based techniques are being employed from donor-acceptor intermolecular interaction [4], and particular effectiveness in elucidating resonance-type stereoelectronic and steric factors, to nature of H-bonding in clusters, liquids and enzymes [5], and analysis of electronic principles of photexited and radical species.