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.[1] For this reason IBOs have been successfully employed for the elucidation of molecular structures[1] and electron flow along the intrinsic reaction coordinate (IRC).[2]
IBOs have also found application as Wannier functions in the study of solids.[3]
^ abKnizia, Gerald (2013-11-12). "Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts". Journal of Chemical Theory and Computation. 9 (11): 4834–4843. arXiv:1306.6884. doi:10.1021/ct400687b. ISSN 1549-9618. PMID 26583402. S2CID 17717923.
^Cite error: The named reference :1 was invoked but never defined (see the help page).
^Schäfer, Tobias; Gallo, Alejandro; Irmler, Andreas; Hummel, Felix; Grüneis, Andreas (28 December 2021). "Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride". The Journal of Chemical Physics. 155 (24). arXiv:2110.06035. doi:10.1063/5.0074936.
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Intrinsicbondorbitals (IBO) are localized molecular orbitals giving exact and non-empirical representations of wave functions. They are obtained by unitary...
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