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About: Intrinsic bond orbitals     Goto   Sponge   NotDistinct   Permalink

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Intrinsic bond orbitals (IBO) are localized molecular orbitals giving exact and non-empirical representations of wave functions. They are obtained by unitary transformation and form an orthogonal set of orbitals localized on a minimal number of atoms. IBOs present an intuitive and unbiased interpretation of chemical bonding with naturally arising Lewis structures. For this reason IBOs have been successfully employed for the elucidation of molecular structures and electron flow along the intrinsic reaction coordinate (IRC).